data_LiBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   4.15
_cell_angle_alpha   90.71
_cell_angle_beta   90.71
_cell_angle_gamma   35.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiSe2
_chemical_formula_sum   'Li1 Bi1 Se2'
_cell_volume   110.82
_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
  Li  Li1  1  0.86  0.0  0.63  1.0
  Bi  Bi0  1  0.94  0.0  0.55  1.0
  Se  Se2  1  0.01  0.0  0.47  1.0
  Se  Se3  1  0.57  0.0  0.56  1.0

data_LiBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.15
_cell_length_c   6.81
_cell_angle_alpha   90.71
_cell_angle_beta   107.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiSe2
_chemical_formula_sum   'Li1 Bi1 Se2'
_cell_volume   110.82
_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
  Li  Li0  1  0.0  0.63  0.86  1.0
  Bi  Bi1  1  0.0  0.55  0.94  1.0
  Se  Se2  1  0.0  0.47  0.01  1.0
  Se  Se3  1  0.0  0.56  0.57  1.0

Li Bi Se Se