data_Cr2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.92
_cell_angle_alpha   94.33
_cell_angle_beta   94.33
_cell_angle_gamma   40.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PtBr
_chemical_formula_sum   'Cr2 Pt1 Br1'
_cell_volume   69.43
_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  0.27  0.0  0.46  1.0
  Cr  Cr2  1  0.82  0.0  0.8  1.0
  Pt  Pt3  1  0.05  0.0  0.47  1.0
  Br  Br0  1  0.58  0.0  0.02  1.0

data_Cr2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.25
_cell_length_c   5.92
_cell_angle_alpha   94.33
_cell_angle_beta   90.0
_cell_angle_gamma   110.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PtBr
_chemical_formula_sum   'Cr2 Pt1 Br1'
_cell_volume   69.43
_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  Cr0  1  0.0  0.18  0.2  1.0
  Cr  Cr1  1  0.0  0.73  0.54  1.0
  Pt  Pt2  1  0.0  0.95  0.53  1.0
  Br  Br3  1  0.0  0.42  0.98  1.0

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