data_1001835
_chemical_name_systematic          'Calcium chloride dihydrate'
_chemical_name_mineral             'Sinjarite'
_chemical_formula_structural       'Ca Cl2 (H2 O)2'
_chemical_formula_sum              'H4 Ca Cl2 O2'
_publ_section_title                'Le dichlorure de calcium dihydrate'
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1608
_journal_page_last                 1610
_cell_length_a                     5.893(3)
_cell_length_b                     7.469(2)
_cell_length_c                     12.070(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       531.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.86
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Cl1-  -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+   4 c 0. 0.2157(2) 0.25 1.  0 d
  Cl1   Cl1-   8 d -0.2725(3) 0.4509(2) 0.1380(2) 1.  0 d
  O1    O2-    8 d 0.2645(13) 0.2107(7) 0.1082(5) 1.  0 d
  H1    H1+    8 d 0.399 0.2909 0.0988 1.  0 d
  H2    H1+    8 d 0.2498 0.1461 0.036 1.  0 d
_refine_ls_R_factor_all            0.083