data_GePt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePt2Br
_chemical_formula_sum   'Ge1 Pt2 Br1'
_cell_volume   77.94
_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
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.85  0.85  0.75  1.0
  Pt  Pt3  1  0.85  0.15  0.75  1.0
  Br  Br0  1  0.85  0.0  0.0  1.0

data_GePt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   107.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePt2Br
_chemical_formula_sum   'Ge1 Pt2 Br1'
_cell_volume   77.94
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.75  0.85  0.15  1.0
  Pt  Pt2  1  0.75  0.85  0.85  1.0
  Br  Br3  1  0.0  0.85  0.0  1.0

Ge Pt Pt Br