data_CoBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBrCl2
_chemical_formula_sum   'Co1 Br1 Cl2'
_cell_volume   94.78
_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
  Co  Co3  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.66  0.0  0.84  1.0
  Cl  Cl1  1  0.0  0.0  0.04  1.0
  Cl  Cl2  1  0.66  0.0  0.93  1.0

data_CoBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.62
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBrCl2
_chemical_formula_sum   'Co1 Br1 Cl2'
_cell_volume   94.78
_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
  Co  Co0  1  0.0  0.0  0.47  1.0
  Br  Br1  1  0.0  0.66  0.84  1.0
  Cl  Cl2  1  0.0  0.0  0.04  1.0
  Cl  Cl3  1  0.0  0.66  0.93  1.0

Co Br Cl Cl
Co Br Cl Cl 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 - o - 