data_LaAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Cl
_chemical_formula_sum   'La1 Al2 Cl1'
_cell_volume   102.86
_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  La3  1  0.43  0.0  0.08  1.0
  Al  Al0  1  0.0  0.0  0.27  1.0
  Al  Al1  1  0.43  0.0  0.03  1.0
  Cl  Cl2  1  0.0  0.0  0.77  1.0

data_LaAl2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaAl2Cl
_chemical_formula_sum   'La1 Al2 Cl1'
_cell_volume   102.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.43  0.0  0.08  1.0
  Al  Al1  1  0.0  0.0  0.27  1.0
  Al  Al2  1  0.43  0.0  0.03  1.0
  Cl  Cl3  1  0.0  0.0  0.77  1.0

La Al Al Cl
La Al Al Cl 0 2 o o o 0 1 + o o 0 1 o o o 0 3 + o - 0 3 o o - 1 2 o o o 2 3 + o - 2 3 o o - 3 3 o + o 3 3 + o o 