data_Ba2LaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   18.82
_cell_angle_beta   18.82
_cell_angle_gamma   18.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaMo
_chemical_formula_sum   'Ba2 La1 Mo1'
_cell_volume   130.91
_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  0.08  1.0
  Ba  Ba1  1  0.0  0.0  0.28  1.0
  La  La2  1  0.0  0.0  0.55  1.0
  Mo  Mo3  1  0.0  0.0  0.98  1.0

data_Ba2LaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   3.69
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2LaMo
_chemical_formula_sum   'Ba4 La2 Mo2'
_cell_volume   261.81
_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  0.0  0.0  0.72  1.0
  Ba  Ba1  2  0.0  0.0  0.92  1.0
  La  La2  2  0.0  0.0  0.45  1.0
  Mo  Mo3  2  0.0  0.0  0.02  1.0

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