data_LiLa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   128.22
_cell_angle_beta   128.22
_cell_angle_gamma   76.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Se
_chemical_formula_sum   'Li1 La2 Se1'
_cell_volume   105.78
_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  Li2  1  0.0  0.0  0.0  1.0
  La  La0  1  0.0  0.45  0.21  1.0
  La  La1  1  0.45  0.0  0.21  1.0
  Se  Se3  1  0.0  0.0  0.41  1.0

data_LiLa2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   128.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiLa2Se
_chemical_formula_sum   'Li2 La4 Se2'
_cell_volume   211.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  La  La1  4  0.02  0.22  0.24  1.0
  Se  Se2  2  0.09  0.5  0.59  1.0

Li La La Se
Li La La Se 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o + o 2 3 + o o 