data_LaBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBi2Se
_chemical_formula_sum   'La1 Bi2 Se1'
_cell_volume   116.13
_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
  La  La2  1  0.26  0.0  0.0  1.0
  Bi  Bi0  1  0.63  0.38  0.87  1.0
  Bi  Bi1  1  0.63  0.62  0.87  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   111.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBi2Se
_chemical_formula_sum   'La1 Bi2 Se1'
_cell_volume   116.13
_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
  La  La0  1  -0.0  0.26  0.0  1.0
  Bi  Bi1  1  0.87  0.63  0.38  1.0
  Bi  Bi2  1  0.87  0.63  0.62  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

La Bi Bi Se
La Bi Bi Se 0 3 o o o 1 2 o o o 