data_CoBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.89
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   59.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2Br
_chemical_formula_sum   'Co1 Bi2 Br1'
_cell_volume   104.66
_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  0.0  1.0
  Bi  Bi0  1  0.58  0.0  0.34  1.0
  Bi  Bi1  1  0.44  0.0  0.33  1.0
  Br  Br2  1  0.51  0.0  0.84  1.0

data_CoBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.97
_cell_length_c   7.89
_cell_angle_alpha   101.81
_cell_angle_beta   90.0
_cell_angle_gamma   119.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2Br
_chemical_formula_sum   'Co1 Bi2 Br1'
_cell_volume   104.66
_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  0.0  1.0
  Bi  Bi1  1  0.0  0.42  0.66  1.0
  Bi  Bi2  1  0.0  0.56  0.67  1.0
  Br  Br3  1  0.0  0.49  0.16  1.0

Co Bi Bi Br
Co Bi Bi Br 0 3 - o - 1 2 o o o 