data_BaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   7.33
_cell_angle_alpha   112.57
_cell_angle_beta   112.57
_cell_angle_gamma   51.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiSe2
_chemical_formula_sum   'Ba1 Bi1 Se2'
_cell_volume   132.35
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  1.0  0.0  0.32  1.0
  Se  Se2  1  0.74  0.0  0.85  1.0
  Se  Se3  1  0.26  0.0  0.78  1.0

data_BaBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   5.06
_cell_length_c   7.13
_cell_angle_alpha   71.66
_cell_angle_beta   72.13
_cell_angle_gamma   64.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiSe2
_chemical_formula_sum   'Ba1 Bi1 Se2'
_cell_volume   132.35
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.68  0.32  1.0
  Se  Se2  1  0.0  0.47  0.78  1.0
  Se  Se3  1  0.0  0.89  0.85  1.0

Ba Bi Se Se
Ba Bi Se Se 0 2 - o - 0 1 - o o 0 3 o o - 2 3 o o o 