data_CaBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   145.53
_cell_angle_beta   131.64
_cell_angle_gamma   60.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBrCl2
_chemical_formula_sum   'Ca1 Br1 Cl2'
_cell_volume   125.89
_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  0.0  0.0  0.78  1.0
  Cl  Cl2  1  0.0  0.74  0.94  1.0
  Cl  Cl3  1  0.98  0.0  0.84  1.0

data_CaBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.49
_cell_length_c   6.7
_cell_angle_alpha   114.18
_cell_angle_beta   107.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBrCl2
_chemical_formula_sum   'Ca1 Br1 Cl2'
_cell_volume   125.89
_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  0.22  0.22  0.22  1.0
  Cl  Cl2  1  0.06  0.81  0.81  1.0
  Cl  Cl3  1  0.14  0.16  0.14  1.0

Ca Br Cl Cl
Ca Br Cl Cl 0 3 - o - 0 2 o - - 1 3 - o o 