data_BiSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSeCl2
_chemical_formula_sum   'Bi1 Se1 Cl2'
_cell_volume   110.85
_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  0.59  0.0  0.32  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0
  Cl  Cl1  1  0.0  0.0  0.47  1.0
  Cl  Cl2  1  0.59  0.0  0.05  1.0

data_BiSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSeCl2
_chemical_formula_sum   'Bi1 Se1 Cl2'
_cell_volume   110.85
_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  0.59  0.0  0.32  1.0
  Se  Se1  1  0.0  0.0  0.52  1.0
  Cl  Cl2  1  0.0  0.0  0.47  1.0
  Cl  Cl3  1  0.59  0.0  0.05  1.0

Bi Se Cl Cl
Bi Se Cl Cl 0 3 o o o 0 2 + o o 0 1 + o o 1 2 o o o 