data_GaPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.6
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPtBr2
_chemical_formula_sum   'Ga1 Pt1 Br2'
_cell_volume   89.76
_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  Ga2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.71  1.0
  Br  Br0  1  0.68  0.8  0.4  1.0
  Br  Br1  1  0.68  0.8  0.01  1.0

data_GaPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.6
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPtBr2
_chemical_formula_sum   'Ga1 Pt1 Br2'
_cell_volume   89.76
_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  0.0  0.0  0.71  1.0
  Br  Br2  1  0.68  0.8  0.01  1.0
  Br  Br3  1  0.68  0.8  0.4  1.0

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