data_CaBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   147.86
_cell_angle_beta   138.9
_cell_angle_gamma   53.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBr2Cl
_chemical_formula_sum   'Ca1 Br2 Cl1'
_cell_volume   115.58
_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  Ca2  1  0.0  0.0  0.2  1.0
  Br  Br0  1  0.0  0.43  0.25  1.0
  Br  Br1  1  0.92  0.0  0.95  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_CaBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.86
_cell_length_c   6.93
_cell_angle_alpha   110.55
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBr2Cl
_chemical_formula_sum   'Ca1 Br2 Cl1'
_cell_volume   115.58
_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  0.2  0.2  1.0
  Br  Br1  1  0.0  0.95  0.03  1.0
  Br  Br2  1  0.57  0.82  0.82  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Br Br Cl