data_NaLaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   144.12
_cell_angle_beta   135.49
_cell_angle_gamma   58.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaMo2
_chemical_formula_sum   'Na1 La1 Mo2'
_cell_volume   82.45
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  La  La0  1  0.0  0.0  0.12  1.0
  Mo  Mo1  1  0.81  0.0  0.55  1.0
  Mo  Mo2  1  0.0  0.22  0.57  1.0

data_NaLaMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.45
_cell_length_c   5.87
_cell_angle_alpha   112.26
_cell_angle_beta   107.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaMo2
_chemical_formula_sum   'Na1 La1 Mo2'
_cell_volume   82.45
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.12  0.12  1.0
  Mo  Mo2  1  0.0  0.55  0.75  1.0
  Mo  Mo3  1  0.78  0.35  0.35  1.0

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