data_global
_chemical_name_mineral 'Sailaufite'
loop_
_publ_author_name
'Wildner M'
'Tillmanns E'
'Andrut M'
'Lorenz J'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 15
_journal_year 2003
_journal_page_first 555
_journal_page_last 564
_publ_section_title
;
 Sailaufite, (Ca,Na,_)2Mn3O2(AsO4)2(CO3)*3H2O, a new mineral from
 Hartkoppe hill, Ober-Sailauf (Spessart mountains, Germany), and its relationship
 to mitridatite-group minerals and pararobertsite
;
_database_code_amcsd 7000
_chemical_compound_source 'Hartkoppe hill, Ober-Sailauf, Spessart mountains, Germany'
_chemical_formula_sum 'Ca3.434 Na2.566 Mn9 As6 C3 O48 H18'
_cell_length_a 11.253
_cell_length_b 19.628
_cell_length_c 8.932
_cell_angle_alpha 90.0
_cell_angle_beta 100.05
_cell_angle_gamma 90.0
_cell_volume 1942.574
_exptl_crystal_density_diffrn  3.356
_symmetry_space_group_name_H-M 'C 1 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaA1*   0.21795  0.15628  0.9255  0.207  0.0142
NaA1*   0.21795  0.15628  0.9255  0.793  0.0142
CaA2*   0.7553  0.0  0.9254  0.046  0.013
NaA2*   0.7553  0.0  0.9254  0.954  0.013
CaA3*   0.97944  0.17535  0.58638  0.987  0.0115
NaA3*   0.97944  0.17535  0.58638  0.013  0.0115
Ca4   0.51193  0.0  0.5864  1.0  0.0112
Mn1   0.62816  0.0  0.25465  1.0  0.0061
Mn2   0.10012  0.16687  0.24963  1.0  0.00534
Mn3   0.34947  0.24145  0.25145  1.0  0.00522
Mn4   0.86236  0.08735  0.24994  1.0  0.0055
Mn5   0.36306  0.07965  1.25199  1.0  0.00544
As1   0.83715  0.0  0.539  1.0  0.00691
As2   0.42147  0.0  0.97103  1.0  0.00821
As3   0.30697  0.15817  0.53815  1.0  0.00754
As4   0.89143  0.17537  0.96652  1.0  0.00767
C1   0.1038  0.0  0.2328  1.0  0.0115
C2   0.1107  0.3336  0.2603  1.0  0.0067
Ow1   0.1924  0.0  0.6078  1.0  0.0174
Ow2   0.5288  0.16292  0.91  1.0  0.0235
O1   0.8747  0.0  0.7249  1.0  0.0111
O2*   0.6877  0.0  0.477  1.0  0.01
O3   0.8939  0.07107  0.4685  1.0  0.009
O4   0.3573  0.06936  1.0371  1.0  0.0085
O5   0.4058  0.0  0.7847  1.0  0.0129
O6   0.571  0.0  0.0409  1.0  0.0093
O7   0.3253  0.15729  0.7234  1.0  0.0145
O8   0.1561  0.15711  0.4657  1.0  0.0097
O9   0.3694  0.22778  0.4728  1.0  0.008
O10   0.373  0.08885  0.4715  1.0  0.0098
O11   0.8322  0.10483  1.0369  1.0  0.0104
O12   1.0419  0.1759  1.0343  1.0  0.0097
O13   0.8302  0.24504  1.0379  1.0  0.0107
O14   0.8575  0.17604  0.7796  1.0  0.0124
O15   0.2598  0.15674  0.2132  1.0  0.0047
O16   0.4378  0.32466  0.2933  1.0  0.0069
O17   0.7896  0.0  0.2126  1.0  0.0057
O18   0.4666  0.0  1.2966  1.0  0.0066
O19   0.0491  0.05692  0.2336  1.0  0.0103
O20   0.1637  0.27526  0.2638  1.0  0.0111
O21   0.222  0.0  0.2507  1.0  0.0101
O22   -0.0047  0.33592  0.2489  1.0  0.012
O23   0.1723  0.38808  0.2653  1.0  0.0128
O24   0.0756  0.0883  0.7598  1.0  0.0156
O25   0.6392  0.08056  0.7386  1.0  0.0208
O26   1.1209  0.2469  0.7418  1.0  0.0207
H11   0.159  0.0377  0.574  0.66667  0.057
H12   0.265  0.0  0.658  0.66667  0.057
H21   0.474  0.133  0.852  1.0  0.057
H22   0.512  0.17  0.996  1.0  0.057
H241   0.096  0.038  0.727  1.0  0.057
H242   -0.007  0.07  0.755  1.0  0.057
H251   0.7  0.107  0.703  1.0  0.057
H252   0.607  0.102  0.806  1.0  0.057
H261   1.104  0.273  0.817  1.0  0.057
H262   1.175  0.262  0.696  1.0  0.057
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaA1*   0.0128  0.0189  0.0109  -0.0007  0.0019  -0.0005
NaA1*   0.0128  0.0189  0.0109  -0.0007  0.0019  -0.0005
CaA2*   0.0186  0.012  0.0082  0.0  0.0019  0.0
NaA2*   0.0186  0.012  0.0082  0.0  0.0019  0.0
CaA3*   0.0121  0.0105  0.0117  0.0008  0.0016  -0.0002
NaA3*   0.0121  0.0105  0.0117  0.0008  0.0016  -0.0002
Ca4   0.0109  0.0128  0.0102  0.0  0.0029  0.0
Mn1   0.0044  0.0078  0.0063  0.0  0.0015  0.0
Mn2   0.0028  0.0066  0.0066  0.00013  0.0006  0.00016
Mn3   0.005  0.0046  0.0059  -0.0018  0.0006  -0.0004
Mn4   0.0061  0.0036  0.0067  -0.0012  0.0009  0.0006
Mn5   0.0062  0.0044  0.0059  0.0014  0.0014  -0.0004
As1   0.0072  0.0066  0.007  0.0  0.0013  0.0
As2   0.0085  0.0087  0.0077  0.0  0.0023  0.0
As3   0.0076  0.0075  0.0075  -0.0003  0.0014  0.00011
As4   0.008  0.0078  0.0073  0.00072  0.0017  0.00029
C1   0.005  0.002  0.03  0.0  0.007  0.0
C2   0.0073  0.0117  0.001  -0.0003  -0.0005  -0.0007
Ow1   0.014  0.02  0.018  0.0  0.004  0.0
Ow2   0.021  0.025  0.025  -0.0001  0.007  0.0004
O1   0.012  0.015  0.006  0.0  0.0  0.0
O2*   0.0015  0.015  0.015  0.0  0.006  0.0
O3   0.0101  0.0101  0.005  -0.0045  -0.0026  0.0013
O4   0.0115  0.0075  0.0064  0.0035  0.0006  0.0014
O5   0.015  0.018  0.005  0.0  0.0  0.0
O6   0.008  0.012  0.009  0.0  0.005  0.0
O7   0.0114  0.0232  0.009  0.0031  0.002  -0.0003
O8   0.0043  0.0139  0.011  -0.0033  0.0003  0.0004
O9   0.0095  0.0078  0.0072  -0.0022  0.0028  0.0027
O10   0.0118  0.009  0.008  0.0071  0.0013  -0.0012
O11   0.0147  0.0086  0.008  -0.0055  0.0019  0.0012
O12   0.008  0.0176  0.002  -0.0001  -0.0024  -0.0009
O13   0.0135  0.0109  0.009  0.0032  0.0045  -0.0002
O14   0.0155  0.0158  0.006  0.0001  0.0025  -0.0004
O15   0.0026  0.0058  0.005  0.0001  -0.0011  0.0007
O16   0.0068  0.0041  0.011  0.0008  0.0041  -0.0007
O17   0.0047  0.0051  0.006  0.0  -0.0023  0.0
O18   0.005  0.005  0.009  0.0  0.0  0.0
O19   0.0056  0.0071  0.018  0.0016  0.0028  -0.0001
O20   0.0077  0.006  0.019  -0.0002  0.0006  0.0015
O21   0.001  0.008  0.021  0.0  0.003  0.0
O22   0.0042  0.0075  0.024  0.0018  0.0009  0.0019
O23   0.0094  0.0063  0.023  0.0  0.0042  -0.0023
O24   0.016  0.016  0.013  0.0003  -0.0001  -0.0012
O25   0.0166  0.0205  0.025  -0.0015  0.0033  -0.008
O26   0.014  0.0167  0.031  -0.0074  0.0037  -0.0112