data_La2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   31.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaCl
_chemical_formula_sum   'La2 Ta1 Cl1'
_cell_volume   104.74
_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  La1  1  0.0  0.0  0.03  1.0
  La  La2  1  0.63  0.0  0.97  1.0
  Ta  Ta3  1  0.63  0.0  0.98  1.0
  Cl  Cl0  1  0.0  0.0  1.0  1.0

data_La2TaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.25
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaCl
_chemical_formula_sum   'La2 Ta1 Cl1'
_cell_volume   104.74
_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  0.03  0.63  0.03  1.0
  La  La1  1  0.97  0.0  0.97  1.0
  Ta  Ta2  1  0.02  0.63  0.02  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

La La Ta Cl
La La Ta Cl 0 3 o o - 1 2 o o o 