data_Bi2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   146.6
_cell_angle_beta   136.86
_cell_angle_gamma   55.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdSe
_chemical_formula_sum   'Bi2 Pd1 Se1'
_cell_volume   104.29
_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  0.0  0.4  0.71  1.0
  Bi  Bi1  1  0.0  0.0  0.9  1.0
  Pd  Pd2  1  0.88  0.0  0.69  1.0
  Se  Se3  1  0.0  0.0  0.81  1.0

data_Bi2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.8
_cell_length_c   6.53
_cell_angle_alpha   111.57
_cell_angle_beta   106.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdSe
_chemical_formula_sum   'Bi2 Pd1 Se1'
_cell_volume   104.29
_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  0.1  0.1  0.1  1.0
  Bi  Bi1  1  0.29  0.69  0.69  1.0
  Pd  Pd2  1  0.19  0.31  0.19  1.0
  Se  Se3  1  0.19  0.19  0.19  1.0

Bi Bi Pd Se
Bi Bi Pd Se 0 2 - o o 0 2 - + o 0 3 o + o 0 3 o o o 0 1 o + o 0 1 o o - 0 1 o o o 0 0 o + + 1 3 o o o 2 3 + o o 