data_NbPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   122.3
_cell_angle_beta   118.79
_cell_angle_gamma   89.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPt2Se
_chemical_formula_sum   'Nb1 Pt2 Se1'
_cell_volume   66.95
_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
  Nb  Nb0  1  0.21  0.0  0.57  1.0
  Pt  Pt1  1  0.0  0.0  0.5  1.0
  Pt  Pt2  1  0.0  0.33  0.52  1.0
  Se  Se3  1  0.0  0.0  0.44  1.0

data_NbPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   61.21
_cell_angle_beta   61.15
_cell_angle_gamma   61.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPt2Se
_chemical_formula_sum   'Nb1 Pt2 Se1'
_cell_volume   66.95
_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
  Nb  Nb0  1  0.0  0.79  0.57  1.0
  Pt  Pt1  1  0.0  0.0  0.5  1.0
  Pt  Pt2  1  0.33  -0.0  0.19  1.0
  Se  Se3  1  0.0  0.0  0.44  1.0

Nb Pt Pt Se
Nb Pt Pt Se 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 