data_BiAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   5.96
_cell_length_c   3.6
_cell_angle_alpha   74.43
_cell_angle_beta   70.81
_cell_angle_gamma   34.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsSe
_chemical_formula_sum   'Bi1 As1 Se1'
_cell_volume   70.17
_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  Bi1  1  0.4  0.68  0.68  1.0
  As  As0  1  0.4  0.68  0.03  1.0
  Se  Se2  1  0.4  0.68  0.2  1.0

data_BiAsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   10.91
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   131.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiAsSe
_chemical_formula_sum   'Bi2 As2 Se2'
_cell_volume   140.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.4  0.0  0.07  1.0
  As  As1  2  0.4  0.0  0.43  1.0
  Se  Se2  2  0.4  0.0  0.6  1.0

Bi As Se
Bi As Se 0 1 o o + 1 2 o o o 