data_GaPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPt2Br
_chemical_formula_sum   'Ga1 Pt2 Br1'
_cell_volume   71.46
_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
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.63  0.0  0.87  1.0
  Pt  Pt3  1  0.63  0.0  0.97  1.0
  Br  Br0  1  0.0  0.0  0.42  1.0

data_GaPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPt2Br
_chemical_formula_sum   'Ga1 Pt2 Br1'
_cell_volume   71.46
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.63  0.0  0.87  1.0
  Pt  Pt2  1  0.63  0.0  0.97  1.0
  Br  Br3  1  0.0  0.0  0.42  1.0

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