data_Ni2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   134.76
_cell_angle_beta   134.76
_cell_angle_gamma   65.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PtBr
_chemical_formula_sum   'Ni2 Pt1 Br1'
_cell_volume   58.4
_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
  Ni  Ni1  1  0.0  0.88  0.06  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.88  0.0  0.06  1.0
  Br  Br0  1  0.0  0.0  0.11  1.0

data_Ni2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   4.9
_cell_angle_alpha   112.62
_cell_angle_beta   112.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PtBr
_chemical_formula_sum   'Ni2 Pt1 Br1'
_cell_volume   58.4
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.17  0.06  0.17  1.0
  Pt  Pt2  1  0.06  0.17  0.17  1.0
  Br  Br3  1  0.11  0.11  0.11  1.0

Ni Ni Pt Br
Ni Ni Pt Br 0 3 o + o 1 3 o o o 2 3 + o o 