data_La2TaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaSe
_chemical_formula_sum   'La2 Ta1 Se1'
_cell_volume   107.44
_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  0.0  0.45  1.0
  La  La1  1  0.73  0.73  0.83  1.0
  Ta  Ta3  1  0.73  0.73  0.16  1.0
  Se  Se2  1  0.0  0.0  0.97  1.0

data_La2TaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2TaSe
_chemical_formula_sum   'La4 Ta2 Se2'
_cell_volume   214.89
_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
  La  La0  2  0.0  0.0  0.45  1.0
  La  La1  2  0.23  0.5  0.83  1.0
  Ta  Ta2  2  0.23  0.5  0.16  1.0
  Se  Se3  2  0.0  0.0  0.97  1.0

La La Ta Se
La La Ta Se 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 0 + o o 0 0 o + o 1 3 + + o 2 3 + + - 