data_ScMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   9.13
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMo3
_chemical_formula_sum   'Sc4 Mo12'
_cell_volume   271.32
_cell_formula_units_Z   4
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
  Sc  Sc12  1  0.42  0.85  0.02  1.0
  Sc  Sc13  1  0.88  0.28  0.33  1.0
  Sc  Sc14  1  0.65  0.85  0.05  1.0
  Sc  Sc15  1  0.11  0.28  0.36  1.0
  Mo  Mo0  1  0.43  0.28  0.05  1.0
  Mo  Mo1  1  0.4  0.02  0.26  1.0
  Mo  Mo2  1  0.4  0.67  0.26  1.0
  Mo  Mo3  1  0.37  0.45  0.95  1.0
  Mo  Mo4  1  0.37  0.11  0.95  1.0
  Mo  Mo5  1  0.87  0.85  0.36  1.0
  Mo  Mo6  1  0.66  0.28  0.01  1.0
  Mo  Mo7  1  0.16  0.02  0.43  1.0
  Mo  Mo8  1  0.16  0.67  0.43  1.0
  Mo  Mo9  1  0.13  0.45  0.11  1.0
  Mo  Mo10  1  0.13  0.11  0.11  1.0
  Mo  Mo11  1  0.1  0.85  0.33  1.0

data_ScMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.37
_cell_length_b   5.53
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScMo3
_chemical_formula_sum   'Sc4 Mo12'
_cell_volume   271.32
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sc  Sc0  2  0.14  0.61  0.22  1.0
  Sc  Sc1  2  0.17  0.85  0.22  1.0
  Mo  Mo2  2  0.07  0.13  0.61  1.0
  Mo  Mo3  2  0.07  0.13  0.95  1.0
  Mo  Mo4  2  0.14  0.84  0.78  1.0
  Mo  Mo5  2  0.17  0.6  0.78  1.0
  Mo  Mo6  2  0.24  0.9  0.61  1.0
  Mo  Mo7  2  0.24  0.9  0.95  1.0

Sc Sc Sc Sc Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Sc Sc Sc Sc Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 2 o o o 1 3 + o o 4 10 o o o 4 7 o o - 4 8 o o - 5 14 o o o 5 8 o o - 5 11 o o o 6 12 o o o 7 13 o o + 8 14 o o + 9 15 + o o 11 15 o - o 11 14 o o o 12 15 o o o 