data_global
_chemical_name_mineral 'Bredigite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 74
_journal_page_last 87
_publ_section_title
;
 The crystal structure of bredigite and the genealogy of some alkaline earth
 orthosilicates
;
_database_code_amcsd 494
_chemical_formula_sum 'Ca13.467 Ba.293 Mg1.81 Mn.43 Si8 O32'
_cell_length_a 10.909
_cell_length_b 18.34
_cell_length_c 6.739
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1348.279
_exptl_crystal_density_diffrn  3.41
_symmetry_space_group_name_H-M 'P 2 n n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  'x,-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
Ca1   0.0  0.0  0.0  0.707  2.0
Ba   0.0  0.0  0.0  0.293  2.0
Ca2   0.5016  0.0  0.0  1.0  2.0
Ca3   0.2362  0.2284  -0.0003  1.0  2.0
Ca4   0.7728  0.2272  0.0056  1.0  2.0
Ca5   0.2564  0.4103  0.154  0.88  2.0
Mg3   0.2564  0.4103  0.154  0.12  2.0
Ca6   0.7556  0.4119  0.1614  1.0  2.0
Ca7   0.0081  0.1722  0.331  1.0  2.0
Ca8   0.5061  0.1654  0.3008  1.0  2.0
Mg1   -0.0003  0.5  0.0  0.64  2.0
Mn1   -0.0003  0.5  0.0  0.36  2.0
Mg2   0.5002  0.5  0.0  0.93  2.0
Mn2   0.5002  0.5  0.0  0.07  2.0
Si1   0.7542  0.0811  0.2188  1.0  0.01267
Si2   0.2594  0.0798  0.2199  1.0  0.00887
Si3   0.0037  0.1649  -0.2341  1.0  0.01013
Si4   0.0043  0.3364  0.2831  1.0  0.01013
O1   0.6388  0.0259  0.2695  1.0  0.0304
O2   0.8681  0.0495  0.3444  1.0  0.019
O3   0.7196  0.1605  0.3054  1.0  0.01393
O4   0.7885  0.0883  -0.0081  1.0  0.0266
O5   0.1285  0.0609  0.3311  1.0  0.02786
O6   0.3626  0.0241  0.29  1.0  0.0114
O7   0.2923  0.1592  0.3233  1.0  0.02153
O8   0.2294  0.0913  -0.0103  1.0  0.01393
O9   -0.113  0.1991  -0.3463  1.0  0.05826
O10   0.1249  0.1985  -0.3393  1.0  0.0038
O11   -0.0042  0.0796  -0.2794  1.0  0.0266
O12   0.0057  0.1912  -0.011  1.0  0.02786
O13   -0.1219  0.29  0.25  1.0  0.0076
O14   0.1198  0.285  0.2699  1.0  0.02533
O15   0.0127  0.3969  0.1015  1.0  0.01646
O16   -0.0006  0.376  0.4934  1.0  0.0152
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
Ca1   0.02942  0.02096  0.01155  0.0  0.0  0.00426
Ba   0.02942  0.02096  0.01155  0.0  0.0  0.00426
Ca2   0.03238  0.01091  0.01192  0.0  0.0  -0.00194
Ca3   0.00886  0.00835  0.00948  0.00405  -0.00112  -0.00169
Ca4   0.01091  0.01704  0.01212  0.00101  -0.00317  0.0
Ca5   0.0164  0.01874  0.01495  -0.00416  -0.00078  0.00582
Mg3   0.0164  0.01874  0.01495  -0.00416  -0.00078  0.00582
Ca6   0.01797  0.01142  0.00768  -0.0074  -0.00514  -0.00463
Ca7   0.01857  0.01568  0.01344  -0.00527  0.00074  -0.0025
Ca8   0.01284  0.0276  0.01265  -0.0071  0.00335  0.00244
Mg1   0.00748  0.01005  0.01049  0.0  0.0  0.00188
Mn1   0.00748  0.01005  0.01049  0.0  0.0  0.00188
Mg2   0.00452  0.00613  0.00525  0.0  0.0  -0.00044
Mn2   0.00452  0.00613  0.00525  0.0  0.0  -0.00044