data_global
_chemical_name_mineral 'Weilite'
loop_
_publ_author_name
'Ferraris G'
'Chiari G'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 26 
_journal_year 1970
_journal_page_first 403
_journal_page_last 409
_publ_section_title
;
 The crystal structure of CaHAsO4 (weilite)
;
_database_code_amcsd 0009369
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 As2 O8 H2'
_cell_length_a 7.0591
_cell_length_b 6.8906
_cell_length_c 7.2006
_cell_angle_alpha 97.43
_cell_angle_beta 103.55
_cell_angle_gamma 87.75
_cell_volume 337.625
_exptl_crystal_density_diffrn      3.541
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.30240   0.43230   0.27960   1.00000
Ca2   0.17240   0.83390   0.66060   1.00000
As1   0.20480   0.37760   0.72430   1.00000
As2   0.29780   0.94140   0.20870   1.00000
O2   0.35650   0.49760   0.62740   1.00000
O3   0.13610   0.16560   0.58930   1.00000
O4   0.02350   0.53840   0.74100   1.00000
O5   0.33660   0.82600   0.00030   1.00000
O6   0.46500   0.11320   0.30360   0.50000
O-H6   0.46500   0.11320   0.30360   0.50000
O7   0.08190   0.06510   0.16010   0.50000
O-H7   0.08190   0.06510   0.16010   0.50000
O8   0.28780   0.77570   0.35370   1.00000
O-H1   0.32190   0.33630   0.95310   1.00000
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 0.00980 0.01653 0.00647 0.00233 -0.00531 0.00365
Ca2 0.01172 0.00849 0.00889 -0.00237 -0.00666 0.00442
As1 0.00318 0.00425 0.00300 -0.00119 -0.00290 0.00156
As2 0.00735 0.00974 0.00415 0.00100 -0.00410 0.00289
O2 0.01976 0.01241 0.00469 -0.01000 -0.00405 0.00671
O3 0.01735 0.01077 0.00874 -0.00811 -0.00507 -0.00025
O4 0.00924 0.01317 0.01469 0.00443 -0.00253 0.00013
O5 0.00583 0.01634 0.01343 0.00000 -0.00722 -0.00241
O6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215
O-H6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215
O7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013
O-H7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013
O8 0.03014 0.01089 0.01153 0.00823 0.00000 0.00962
O-H1 0.02001 0.01115 0.00963 0.00139 0.00253 0.00621