data_BiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSe2Br
_chemical_formula_sum   'Bi1 Se2 Br1'
_cell_volume   111.03
_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  0.75  0.0  0.71  1.0
  Se  Se2  1  0.75  0.0  0.19  1.0
  Se  Se3  1  0.0  0.0  0.41  1.0
  Br  Br1  1  0.0  0.0  0.24  1.0

data_BiSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.8
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSe2Br
_chemical_formula_sum   'Bi1 Se2 Br1'
_cell_volume   111.03
_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  0.75  0.71  1.0
  Se  Se1  1  0.0  0.0  0.41  1.0
  Se  Se2  1  0.0  0.75  0.19  1.0
  Br  Br3  1  0.0  0.0  0.24  1.0

Bi Se Se Br