data_global
_chemical_name_mineral 'Ghiaraite'
loop_
_publ_author_name
'Leclaire A'
'Borel M M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 35 
_journal_year 1979
_journal_page_first 585
_journal_page_last 588
_publ_section_title
;
 Liaisons hydrogene et coordination du calcium dans les cristaux de CaCl2*4H2O alpha
;
_database_code_amcsd 0019787
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Cl2 O4 H8'
_cell_length_a 6.5932
_cell_length_b 6.3673
_cell_length_c 8.5606
_cell_angle_alpha 97.83
_cell_angle_beta 93.50
_cell_angle_gamma 110.58
_cell_volume 331.003
_exptl_crystal_density_diffrn      1.837
_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
Ca   0.11886  -0.01387   0.26140
Cl1   0.29090  -0.27763   0.05027
Cl2  -0.24963  -0.23938   0.41330
O1  -0.18298  -0.18677   0.04402
O2  -0.01529   0.28903   0.27183
O3   0.47923   0.24134   0.26680
O4   0.24816  -0.25291   0.41486
H11  -0.30470  -0.19280   0.07540
H12  -0.20710  -0.32420   0.01710
H21   0.06770   0.41320   0.31570
H22  -0.08420   0.30820   0.19400
H31   0.54290   0.37510   0.30550
H32   0.54490   0.37510   0.19340
H41   0.38030  -0.23720   0.40520
H42   0.23910  -0.23340   0.51010
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 0.01586 0.01654 0.02562 0.00606 0.00112 -0.00095
Cl1 0.02410 0.02296 0.02185 0.01033 0.00492 0.00173
Cl2 0.01997 0.02324 0.02440 0.00317 0.00269 -0.00045
O1 0.02103 0.02464 0.38234 0.00697 0.00251 -0.00348
O2 0.03059 0.02277 0.02943 0.01244 -0.00322 0.00236
O3 0.02604 0.02875 0.02688 -0.00088 0.00821 -0.00326
O4 0.03032 0.02914 0.02526 0.01542 0.00128 0.00213