data_global
_chemical_name_mineral 'Scholzite'
loop_
_publ_author_name
'Taxer K J'
_journal_name_full 'American Mineralogist'
_journal_volume 60
_journal_year 1975
_journal_page_first 1019
_journal_page_last 1022
_publ_section_title
;
 Structural investigations on scholzite
;
_database_code_amcsd 476
_chemical_formula_sum 'Ca Zn2 P2 O10 H4'
_cell_length_a 17.149
_cell_length_b 22.236
_cell_length_c 6.667
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 2542.295
_exptl_crystal_density_diffrn  3.11
_symmetry_space_group_name_H-M 'P b c 21 '
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,1/2+y,z'
  'x,2/3-y,1/2+z'
  '1/2-x,1/6-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.0157  0.1265  0.254  0.00874
Ca2   -0.0067  0.2065  0.748  0.01317
Ca3   -0.0075  0.873  0.758  0.0285
Zn1   0.2111  0.003  0.1955  0.00583
Zn2   -0.2299  -0.0029  0.3211  0.00443
Zn3   0.2822  0.1686  0.1941  0.01026
Zn4   -0.2756  0.1661  0.3195  0.00912
Zn5   0.2674  0.8284  0.1853  0.00861
Zn6   -0.2108  0.3302  -0.1884  0.00899
P1   0.1525  0.1108  0.93  0.00431
P2   0.8523  0.1034  -0.444  0.00203
P3   0.1571  0.2284  0.442  0.00215
P4   0.8567  0.2254  0.07  0.00165
P5   0.1421  0.8939  0.435  0.00849
P6   -0.1577  0.8916  0.056  0.00165
O1   0.1551  0.0784  0.138  0.00253
O2   0.1568  0.0653  0.757  0.01305
O3   0.2279  0.1519  0.952  0.01343
O4   0.0782  0.1483  0.942  0.00266
O5   -0.1546  0.0644  -0.246  0.02913
O6   -0.1584  0.0586  0.381  0.01292
O7   0.7787  0.1491  -0.414  0.00583
O8   0.9297  0.1356  -0.437  0.01203
O9   0.1642  0.2661  0.631  0.00608
O10   0.1586  0.2644  0.257  0.00963
O11   0.2283  0.1854  0.468  0.00177
O12   0.0814  0.1918  0.475  0.00177
O13   -0.1532  0.26  0.257  0.01735
O14   -0.1462  0.2649  -0.118  0.00621
O15   -0.2169  0.1811  0.076  0.00215
O16   -0.065  0.1925  0.072  0.01305
O17   0.1532  0.9237  0.637  0.00621
O18   0.1447  0.9351  0.26  0.00241
O19   0.2109  0.8489  0.438  0.00747
O20   0.0684  0.8558  0.454  0.00443
O21   -0.1581  0.9361  -0.115  0.0214
O22   -0.1658  0.9253  0.262  0.00177
O23   -0.0841  0.8543  -0.924  0.01722
O24   -0.2341  0.8485  -0.925  0.00177
Wat25   0.0497  0.0459  0.471  0.0171
Wat26   0.9453  0.0533  0.092  0.01203
Wat27   0.058  0.2857  0.964  0.03002
Wat28   0.9593  0.2906  -0.456  0.02508
Wat29   0.0355  0.9524  0.965  0.02102
Wat30   -0.055  0.9508  -0.424  0.01292