data_LiBiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiSe
_chemical_formula_sum   'Li1 Bi1 Se1'
_cell_volume   79.98
_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  0.0  0.0  0.5  1.0
  Bi  Bi0  1  0.49  0.43  0.35  1.0
  Se  Se2  1  0.0  0.87  0.63  1.0

data_LiBiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiSe
_chemical_formula_sum   'Li1 Bi1 Se1'
_cell_volume   79.98
_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  0.5  0.0  0.0  1.0
  Bi  Bi1  1  0.35  0.49  0.43  1.0
  Se  Se2  1  0.63  0.0  0.87  1.0

Li Bi Se