data_Bi2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.88
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2TeSe
_chemical_formula_sum   'Bi2 Te1 Se1'
_cell_volume   124.95
_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
  Bi  Bi0  1  0.0  0.0  0.55  1.0
  Bi  Bi1  1  0.0  0.44  0.39  1.0
  Te  Te3  1  0.0  0.44  0.48  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0

data_Bi2TeSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.88
_cell_length_b   4.01
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Bi2TeSe
_chemical_formula_sum   'Bi2 Te1 Se1'
_cell_volume   124.95
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.55  1.0
  Bi  Bi1  1  0.44  0.5  0.39  1.0
  Te  Te2  1  0.44  0.5  0.48  1.0
  Se  Se3  1  0.0  0.5  0.56  1.0

Bi Bi Te Se
Bi Bi Te Se 0 3 o o o 1 2 o o o 