data_BiAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Se
_chemical_formula_sum   'Bi1 As2 Se1'
_cell_volume   89.99
_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  Bi2  1  0.47  0.0  0.0  1.0
  As  As0  1  0.73  0.8  0.8  1.0
  As  As1  1  0.73  0.2  0.8  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BiAs2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.6
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BiAs2Se
_chemical_formula_sum   'Bi1 As2 Se1'
_cell_volume   90.06
_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  0.0  0.47  1.0
  As  As1  2  0.8  0.2  0.73  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

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