data_BaLa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLa2Br
_chemical_formula_sum   'Ba1 La2 Br1'
_cell_volume   141.68
_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  0.05  0.05  0.0  1.0
  La  La2  1  0.0  0.05  0.9  1.0
  La  La3  1  0.05  0.0  0.9  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaLa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLa2Br
_chemical_formula_sum   'Ba2 La4 Br2'
_cell_volume   283.36
_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
  Ba  Ba0  2  0.05  0.0  0.0  1.0
  La  La1  4  0.03  0.03  0.9  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ba La La Br
Ba La La Br 0 3 o o o 0 1 o o - 0 2 o o - 1 3 o o + 1 2 o o o 2 3 o o + 