data_BaLaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   151.81
_cell_angle_beta   151.14
_cell_angle_gamma   40.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSe2
_chemical_formula_sum   'Ba1 La1 Se2'
_cell_volume   129.55
_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  0.0  0.45  1.0
  La  La1  1  0.0  0.07  0.59  1.0
  Se  Se2  1  0.0  0.0  0.65  1.0
  Se  Se3  1  0.02  0.0  0.38  1.0

data_BaLaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.13
_cell_length_c   8.29
_cell_angle_alpha   104.43
_cell_angle_beta   104.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSe2
_chemical_formula_sum   'Ba1 La1 Se2'
_cell_volume   129.55
_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  0.55  0.55  0.55  1.0
  La  La1  1  0.41  0.47  0.47  1.0
  Se  Se2  1  0.35  0.35  0.35  1.0
  Se  Se3  1  0.64  0.62  0.64  1.0

Ba La Se Se