data_LaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   9.51
_cell_angle_alpha   18.76
_cell_angle_beta   18.76
_cell_angle_gamma   18.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo3
_chemical_formula_sum   'La1 Mo3'
_cell_volume   77.7
_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  0.0  0.0  0.01  1.0
  Mo  Mo1  1  0.0  0.0  0.39  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.63  1.0

data_LaMo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMo3
_chemical_formula_sum   'La2 Mo6'
_cell_volume   155.4
_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  0.99  1.0
  Mo  Mo1  2  -0.0  0.0  0.37  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.61  1.0

La Mo Mo Mo
La Mo Mo Mo 0 2 o o o 1 3 o o o 