data_CaBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.02
_cell_angle_alpha   111.12
_cell_angle_beta   111.12
_cell_angle_gamma   102.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBrCl2
_chemical_formula_sum   'Ca1 Br1 Cl2'
_cell_volume   112.42
_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  Ca1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.31  0.0  0.0  1.0
  Cl  Cl2  1  0.2  0.92  0.05  1.0
  Cl  Cl3  1  0.2  0.08  0.05  1.0

data_CaBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   102.99
_cell_angle_beta   111.12
_cell_angle_gamma   111.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBrCl2
_chemical_formula_sum   'Ca1 Br1 Cl2'
_cell_volume   112.42
_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
  Br  Br1  1  0.0  0.31  0.0  1.0
  Cl  Cl2  1  0.05  0.2  0.92  1.0
  Cl  Cl3  1  0.05  0.2  0.08  1.0

Ca Br Cl Cl