data_Na3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   148.76
_cell_angle_beta   128.62
_cell_angle_gamma   61.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mo
_chemical_formula_sum   'Na3 Mo1'
_cell_volume   110.65
_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  Na1  1  0.75  0.0  0.83  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.0  0.82  0.77  1.0
  Mo  Mo0  1  0.0  0.0  0.6  1.0

data_Na3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.64
_cell_length_c   6.51
_cell_angle_alpha   115.69
_cell_angle_beta   105.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mo
_chemical_formula_sum   'Na3 Mo1'
_cell_volume   110.65
_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
  Na  Na1  1  0.23  0.05  0.05  1.0
  Na  Na2  1  0.92  0.17  0.92  1.0
  Mo  Mo3  1  0.4  0.4  0.4  1.0

Na Na Na Mo