data_Na2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScMo
_chemical_formula_sum   'Na2 Sc1 Mo1'
_cell_volume   88.13
_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  0.34  0.1  0.42  1.0
  Na  Na2  1  0.34  0.9  0.42  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.68  0.0  0.0  1.0

data_Na2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.36
_cell_length_c   6.39
_cell_angle_alpha   114.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScMo
_chemical_formula_sum   'Na2 Sc1 Mo1'
_cell_volume   88.13
_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  0.42  0.1  0.44  1.0
  Na  Na1  1  0.42  0.9  0.24  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.68  1.0

Na Na Sc Mo