data_global
_chemical_name_mineral 'Whitlockite'
loop_
_publ_author_name
'Calvo C'
'Gopal R'
_journal_name_full 'American Mineralogist'
_journal_volume 60
_journal_year 1975
_journal_page_first 120
_journal_page_last 133
_publ_section_title
;
 The crystal structure of whitlockite from the Palermo quarry
;
_database_code_amcsd 445
_chemical_formula_sum '(Mg.587 Fe.413) Ca9.095 P7 O28'
_cell_length_a 10.33
_cell_length_b 10.33
_cell_length_c 37.103
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 3428.785
_exptl_crystal_density_diffrn  3.099
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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
Mg   0.0  0.0  0.0  0.587  2.0
Fe   0.0  0.0  0.0  0.413  2.0
Ca1   0.2794  0.1457  0.5664  1.0  2.0
Ca2   0.3871  0.1794  0.7687  1.0  2.0
Ca3   0.2887  0.1545  0.6737  1.0  2.0
Ca4   0.0  0.0  0.8125  0.095  0.019
P1   0.3166  0.1426  0.8652  1.0  2.0
P2   0.3501  0.157  0.9683  1.0  2.0
P3   0.0  0.0  0.7547  0.81  0.01
P4   0.0  0.0  0.7344  0.19  0.002
O1   0.2728  0.091  0.8261  1.0  2.0
O2   0.2456  0.2317  0.8788  1.0  2.0
O3   0.2729  0.0014  0.8874  1.0  2.0
O4   0.4889  0.2417  0.8698  1.0  2.0
O5   0.3991  0.0475  0.955  1.0  2.0
O6   0.4158  0.4034  0.9476  1.0  2.0
O7   0.1779  0.0783  0.9642  1.0  2.0
O8   0.4013  0.1951  0.008  1.0  2.0
O9   0.0  0.0  0.7982  0.81  0.038
O10   -0.0192  0.1309  0.7422  0.809  0.012
O11   0.0  0.0  0.6934  0.19  0.019
O12   -0.0001  0.1374  0.7499  0.191  0.012
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
Mg   0.0059  0.0059  0.008  0.003  0.0  0.0
Fe   0.0059  0.0059  0.008  0.003  0.0  0.0
Ca1   0.0091  0.0036  0.0105  0.0051  -0.0004  -0.0009
Ca2   0.0095  0.0075  0.0102  0.0042  -0.002  -0.0007
Ca3   0.0358  0.0176  0.0182  0.0206  -0.0119  -0.0086
P1   0.009  0.0079  0.009  0.0053  0.0006  -0.0001
P2   0.0067  0.0073  0.0076  0.0032  0.0006  0.0003
O1   0.023  0.022  0.0115  0.0138  0.0011  0.0009
O2   0.017  0.019  0.0194  0.0147  0.0027  0.0016
O3   0.011  0.006  0.0117  0.0023  -0.0026  0.0017
O4   0.007  0.008  0.0225  0.0032  -0.0008  0.0011
O5   0.011  0.016  0.0129  0.0095  -0.0012  0.0003
O6   0.012  0.008  0.0205  0.0022  0.003  0.0044
O7   0.006  0.01  0.0157  0.0034  0.0017  0.002
O8   0.023  0.016  0.0087  0.0122  -0.0015  0.0006