data_LaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo3
_chemical_formula_sum   'La1 Mo3'
_cell_volume   74.89
_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  0.83  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.62  0.0  0.09  1.0
  Mo  Mo3  1  0.62  0.0  0.57  1.0

data_LaMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo3
_chemical_formula_sum   'La1 Mo3'
_cell_volume   74.89
_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  0.83  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.62  0.0  0.09  1.0
  Mo  Mo3  1  0.62  0.0  0.57  1.0

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