data_CaCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   95.17
_cell_angle_beta   95.17
_cell_angle_gamma   145.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl4
_chemical_formula_sum   'Ca1 Cl4'
_cell_volume   140.98
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.6  0.27  0.0  1.0
  Cl  Cl2  1  0.27  0.99  0.0  1.0
  Cl  Cl3  1  0.7  0.02  0.91  1.0
  Cl  Cl4  1  0.02  0.3  0.91  1.0

data_CaCl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   84.83
_cell_angle_beta   72.53
_cell_angle_gamma   72.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl4
_chemical_formula_sum   'Ca1 Cl4'
_cell_volume   140.98
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.02  0.68  0.09  1.0
  Cl  Cl2  1  0.27  0.32  -0.0  1.0
  Cl  Cl3  1  0.3  0.72  0.09  1.0
  Cl  Cl4  1  0.99  0.28  -0.0  1.0

Ca Cl Cl Cl Cl