data_CrPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   2.97
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   93.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPt2Br
_chemical_formula_sum   'Cr1 Pt2 Br1'
_cell_volume   78.01
_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
  Cr  Cr1  1  0.49  0.0  0.79  1.0
  Pt  Pt2  1  0.65  0.48  0.9  1.0
  Pt  Pt3  1  0.94  0.0  0.24  1.0
  Br  Br0  1  0.38  0.48  0.8  1.0

data_CrPt2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   2.97
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   93.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrPt2Br
_chemical_formula_sum   'Cr1 Pt2 Br1'
_cell_volume   78.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cr  Cr0  1  0.49  0.0  0.79  1.0
  Pt  Pt1  1  0.65  0.5  0.9  1.0
  Pt  Pt2  1  0.94  0.0  0.24  1.0
  Br  Br3  1  0.38  0.5  0.8  1.0

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