data_global
_chemical_name_mineral 'Haidingerite'
loop_
_publ_author_name
'Ferraris G'
'Jones D W'
'Yerkess J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 28 
_journal_year 1972
_journal_page_first 209
_journal_page_last 214
_publ_section_title
;
 A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite)
 Sample: neutron refinement
;
_database_code_amcsd 0009420
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca As O5 H3'
_cell_length_a 6.904
_cell_length_b 16.161
_cell_length_c 7.935
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 885.352
_exptl_crystal_density_diffrn      2.971
_symmetry_space_group_name_H-M 'P c n b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,-z'
  '-x,1/2-y,z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-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_U_iso_or_equiv
Ca   0.62500   0.04710   0.18290 ?
As   0.12770   0.10900   0.05900   0.00887
O1   0.21900   0.19960   0.14380 ?
O2  -0.03720   0.07360   0.19280 ?
O3   0.04830   0.13200  -0.13240 ?
O4   0.30290   0.03590   0.05940 ?
Ow5   0.62230   0.15950  -0.00760 ?
H1   0.31210   0.18340   0.23420 ?
H2   0.68440   0.21130   0.01110 ?
H3   0.58060   0.15220  -0.11990 ?
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
Ca 0.00621 0.01912 0.01824 0.00012 0.00063 0.00000
O1 0.02457 0.03571 0.02710 -0.00431 -0.00924 -0.00088
O2 0.04863 0.02710 0.05623 -0.01647 -0.00329 0.00583
O3 0.04002 0.06851 0.02229 0.00063 -0.00595 0.00253
O4 0.01304 0.01266 0.02457 -0.00203 -0.00405 -0.00177
Ow5 0.00355 0.02368 0.01634 -0.00190 0.00177 0.00228
H1 0.01051 0.02153 0.01393 -0.00051 -0.00215 0.00164
H2 0.00405 0.01571 0.02204 0.00253 -0.00177 -0.00253
H3 0.02406 0.02191 0.02495 -0.00431 -0.00924 0.00164