data_CoPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.49
_cell_angle_alpha   97.1
_cell_angle_beta   97.1
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPt2Br
_chemical_formula_sum   'Co1 Pt2 Br1'
_cell_volume   66.17
_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  Co1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.01  0.0  0.03  1.0
  Pt  Pt3  1  0.34  0.0  0.42  1.0
  Br  Br0  1  0.67  0.0  0.22  1.0

data_CoPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.49
_cell_length_c   5.18
_cell_angle_alpha   97.1
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPt2Br
_chemical_formula_sum   'Co1 Pt2 Br1'
_cell_volume   66.17
_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
  Pt  Pt1  1  0.0  0.03  0.01  1.0
  Pt  Pt2  1  0.0  0.42  0.34  1.0
  Br  Br3  1  0.0  0.22  0.67  1.0

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