data_VPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   2.9
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   95.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPt2Br
_chemical_formula_sum   'V1 Pt2 Br1'
_cell_volume   80.8
_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
  V  V3  1  0.4  0.0  0.2  1.0
  Pt  Pt1  1  0.4  0.0  0.75  1.0
  Pt  Pt2  1  0.51  0.45  0.3  1.0
  Br  Br0  1  0.32  0.45  0.21  1.0

data_VPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.77
_cell_length_c   7.42
_cell_angle_alpha   95.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPt2Br
_chemical_formula_sum   'V1 Pt2 Br1'
_cell_volume   80.8
_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
  V  V0  1  0.0  0.6  0.8  1.0
  Pt  Pt1  1  0.0  0.6  0.25  1.0
  Pt  Pt2  1  0.55  0.49  0.7  1.0
  Br  Br3  1  0.55  0.68  0.79  1.0

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