data_CoPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.57
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   91.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPtBr2
_chemical_formula_sum   'Co1 Pt1 Br2'
_cell_volume   95.81
_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  Co2  1  0.93  0.0  0.01  1.0
  Pt  Pt3  1  0.76  0.78  0.37  1.0
  Br  Br0  1  0.03  0.0  0.7  1.0
  Br  Br1  1  0.63  0.78  0.62  1.0

data_CoPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.77
_cell_length_c   7.13
_cell_angle_alpha   91.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPtBr2
_chemical_formula_sum   'Co1 Pt1 Br2'
_cell_volume   95.81
_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  0.07  0.99  1.0
  Pt  Pt1  1  0.22  0.24  0.63  1.0
  Br  Br2  1  0.0  0.97  0.3  1.0
  Br  Br3  1  0.22  0.37  0.38  1.0

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