data_ZrPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.48
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPt2Br
_chemical_formula_sum   'Zr1 Pt2 Br1'
_cell_volume   72.63
_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  0.66  0.24  0.0  1.0
  Pt  Pt1  1  0.0  0.24  0.44  1.0
  Pt  Pt2  1  0.66  0.0  0.44  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.48
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPt2Br
_chemical_formula_sum   'Zr1 Pt2 Br1'
_cell_volume   72.63
_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  0.66  0.24  0.0  1.0
  Pt  Pt1  1  -0.0  0.24  0.44  1.0
  Pt  Pt2  1  0.66  0.0  0.44  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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