data_Bi2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.67
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   94.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PtSe
_chemical_formula_sum   'Bi2 Pt1 Se1'
_cell_volume   94.19
_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
  Bi  Bi0  1  0.64  0.83  0.98  1.0
  Bi  Bi1  1  0.33  0.83  0.27  1.0
  Pt  Pt2  1  0.72  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Bi2PtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.67
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   94.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PtSe
_chemical_formula_sum   'Bi2 Pt1 Se1'
_cell_volume   94.19
_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
  Bi  Bi0  1  0.33  0.83  0.27  1.0
  Bi  Bi1  1  0.64  0.83  0.98  1.0
  Pt  Pt2  1  0.72  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Bi Bi Pt Se
Bi Bi Pt Se 0 3 + + + 0 1 o o + 0 2 o + o 1 3 o + o 1 2 o + o 2 3 + o + 