The compound described by CaCl2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded to six equivalent Cl(1) atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. Cl(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   6.311
_cell_length_c   6.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.525
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Cl  Cl2  1  0.500  0.782  0.175  1.0
  Cl  Cl3  1  0.500  0.218  0.825  1.0
  Cl  Cl4  1  0.000  0.718  0.675  1.0
  Cl  Cl5  1  0.000  0.282  0.325  1.0
[/CIF]
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The compound described by CaCl2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded to six equivalent Cl(1) atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. Cl(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   6.311
_cell_length_c   6.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.525
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Cl  Cl2  1  0.500  0.782  0.175  1.0
  Cl  Cl3  1  0.500  0.218  0.825  1.0
  Cl  Cl4  1  0.000  0.718  0.675  1.0
  Cl  Cl5  1  0.000  0.282  0.325  1.0
[/CIF]
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