data_Sc3Si3Mo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   118.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Si3Mo2
_chemical_formula_sum   'Sc6 Si6 Mo4'
_cell_volume   272.55
_cell_formula_units_Z   2
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  Sc0  1  0.0  0.52  0.91  1.0
  Sc  Sc1  1  0.0  0.48  0.91  1.0
  Sc  Sc2  1  0.37  0.82  0.88  1.0
  Sc  Sc3  1  0.37  0.18  0.88  1.0
  Sc  Sc4  1  0.05  0.18  0.88  1.0
  Sc  Sc5  1  0.05  0.82  0.88  1.0
  Si  Si6  1  0.71  0.0  0.8  1.0
  Si  Si7  1  0.71  0.46  0.47  1.0
  Si  Si8  1  0.71  0.54  0.47  1.0
  Si  Si9  1  0.0  0.0  0.09  1.0
  Si  Si10  1  0.0  0.51  0.19  1.0
  Si  Si11  1  0.0  0.49  0.19  1.0
  Mo  Mo12  1  0.71  0.0  0.15  1.0
  Mo  Mo13  1  0.71  0.31  0.72  1.0
  Mo  Mo14  1  0.71  0.69  0.72  1.0
  Mo  Mo15  1  0.0  0.0  0.69  1.0

data_Sc3Si3Mo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.42
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   118.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Si3Mo2
_chemical_formula_sum   'Sc6 Si6 Mo4'
_cell_volume   272.55
_cell_formula_units_Z   2
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  Sc0  1  0.0  0.48  0.91  1.0
  Sc  Sc1  1  0.0  0.52  0.91  1.0
  Sc  Sc2  1  0.05  0.18  0.88  1.0
  Sc  Sc3  1  0.05  0.82  0.88  1.0
  Sc  Sc4  1  0.37  0.18  0.88  1.0
  Sc  Sc5  1  0.37  0.82  0.88  1.0
  Si  Si6  1  0.0  0.0  0.09  1.0
  Si  Si7  1  0.0  0.49  0.19  1.0
  Si  Si8  1  0.0  0.51  0.19  1.0
  Si  Si9  1  0.71  0.0  0.8  1.0
  Si  Si10  1  0.71  0.46  0.47  1.0
  Si  Si11  1  0.71  0.54  0.47  1.0
  Mo  Mo12  1  0.0  0.0  0.69  1.0
  Mo  Mo13  1  0.71  0.0  0.15  1.0
  Mo  Mo14  1  0.71  0.31  0.72  1.0
  Mo  Mo15  1  0.71  0.69  0.72  1.0

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