data_ZrPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   121.04
_cell_angle_beta   121.04
_cell_angle_gamma   88.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtBr2
_chemical_formula_sum   'Zr1 Pt1 Br2'
_cell_volume   83.48
_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
  Zr  Zr3  1  0.0  0.0  0.54  1.0
  Pt  Pt2  1  0.43  0.0  0.77  1.0
  Br  Br0  1  0.0  0.43  0.77  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_ZrPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.93
_cell_angle_alpha   119.48
_cell_angle_beta   119.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtBr2
_chemical_formula_sum   'Zr1 Pt1 Br2'
_cell_volume   83.48
_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
  Zr  Zr0  1  0.54  0.54  0.54  1.0
  Pt  Pt1  1  0.77  0.34  0.34  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.34  0.77  0.34  1.0

Zr Pt Br Br