data_NaSc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Mo
_chemical_formula_sum   'Na1 Sc2 Mo1'
_cell_volume   92.57
_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  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.79  0.0  0.14  1.0
  Sc  Sc3  1  0.79  0.0  0.24  1.0
  Mo  Mo0  1  0.0  0.0  0.19  1.0

data_NaSc2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Mo
_chemical_formula_sum   'Na1 Sc2 Mo1'
_cell_volume   92.57
_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
  Sc  Sc1  1  0.79  0.0  0.14  1.0
  Sc  Sc2  1  0.79  0.0  0.24  1.0
  Mo  Mo3  1  0.0  0.0  0.19  1.0

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