data_BaLi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.48
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Se
_chemical_formula_sum   'Ba1 Li2 Se1'
_cell_volume   118.72
_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  0.75  0.0  0.79  1.0
  Li  Li1  1  0.1  0.24  0.16  1.0
  Li  Li2  1  0.41  0.24  0.42  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaLi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.75
_cell_length_c   5.72
_cell_angle_alpha   102.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Se
_chemical_formula_sum   'Ba1 Li2 Se1'
_cell_volume   118.72
_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  0.25  0.21  1.0
  Li  Li1  1  0.76  0.59  0.58  1.0
  Li  Li2  1  0.76  0.9  0.84  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ba Li Li Se