data_La2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   23.25
_cell_angle_beta   23.25
_cell_angle_gamma   23.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuMo
_chemical_formula_sum   'La2 Cu1 Mo1'
_cell_volume   101.27
_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  0.84  1.0
  La  La2  1  0.0  0.0  0.56  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.2  1.0

data_La2CuMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   3.65
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   103.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2CuMo
_chemical_formula_sum   'La4 Cu2 Mo2'
_cell_volume   202.54
_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  0.16  1.0
  La  La1  2  0.0  0.0  0.44  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.8  1.0

La La Cu Mo
La La Cu Mo 0 2 o o + 0 1 o o o 2 3 o o o 