data_ScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   8.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMo2
_chemical_formula_sum   'Sc8 Mo16'
_cell_volume   421.97
_cell_formula_units_Z   8
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  Sc16  1  0.83  0.83  0.83  1.0
  Sc  Sc17  1  0.03  0.03  0.83  1.0
  Sc  Sc18  1  0.03  0.83  0.03  1.0
  Sc  Sc19  1  0.83  0.03  0.03  1.0
  Sc  Sc20  1  0.06  0.06  0.06  1.0
  Sc  Sc21  1  0.85  0.85  0.06  1.0
  Sc  Sc22  1  0.85  0.06  0.85  1.0
  Sc  Sc23  1  0.06  0.85  0.85  1.0
  Mo  Mo0  1  0.49  0.46  0.46  1.0
  Mo  Mo1  1  0.46  0.49  0.46  1.0
  Mo  Mo2  1  0.46  0.46  0.49  1.0
  Mo  Mo3  1  0.49  0.49  0.49  1.0
  Mo  Mo4  1  0.95  0.95  1.0  1.0
  Mo  Mo5  1  0.95  1.0  0.95  1.0
  Mo  Mo6  1  1.0  0.95  0.95  1.0
  Mo  Mo7  1  0.91  0.95  0.95  1.0
  Mo  Mo8  1  0.95  0.91  0.95  1.0
  Mo  Mo9  1  0.95  0.95  0.91  1.0
  Mo  Mo10  1  0.93  0.93  0.89  1.0
  Mo  Mo11  1  0.93  0.89  0.93  1.0
  Mo  Mo12  1  0.89  0.93  0.93  1.0
  Mo  Mo13  1  0.97  0.93  0.93  1.0
  Mo  Mo14  1  0.93  0.97  0.93  1.0
  Mo  Mo15  1  0.93  0.93  0.97  1.0

data_ScMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   20.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMo2
_chemical_formula_sum   'Sc24 Mo48'
_cell_volume   1265.91
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.93  0.08  1.0
  Sc  Sc1  9  0.14  0.07  0.04  1.0
  Sc  Sc2  3  0.0  0.0  0.17  1.0
  Sc  Sc3  3  0.0  0.0  0.94  1.0
  Mo  Mo4  9  0.01  0.02  0.53  1.0
  Mo  Mo5  9  0.01  0.03  0.06  1.0
  Mo  Mo6  9  0.01  0.03  0.03  1.0
  Mo  Mo7  9  0.03  0.01  0.06  1.0
  Mo  Mo8  9  0.03  0.01  0.08  1.0
  Mo  Mo9  3  0.0  0.0  0.51  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo