data_CaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   150.87
_cell_angle_beta   150.87
_cell_angle_gamma   41.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBrCl
_chemical_formula_sum   'Ca1 Br1 Cl1'
_cell_volume   86.99
_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  0.01  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0
  Cl  Cl2  1  0.0  0.0  0.81  1.0

data_CaBrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBrCl
_chemical_formula_sum   'Ca2 Br2 Cl2'
_cell_volume   173.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.01  0.0  0.01  1.0
  Br  Br1  2  0.08  0.5  0.58  1.0
  Cl  Cl2  2  0.31  0.5  0.81  1.0

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