data_Sc2MoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoRh
_chemical_formula_sum   'Sc2 Mo1 Rh1'
_cell_volume   70.74
_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
  Sc  Sc2  1  0.21  0.0  0.17  1.0
  Sc  Sc3  1  0.21  0.0  0.88  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.52  1.0

data_Sc2MoRh
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2MoRh
_chemical_formula_sum   'Sc2 Mo1 Rh1'
_cell_volume   70.76
_cell_formula_units_Z   1
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  1  0.21  0.0  0.17  1.0
  Sc  Sc1  1  0.21  0.0  0.88  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.0  0.52  1.0

Sc Sc Mo Rh
Sc Sc Mo Rh 0 2 o o o 0 3 o o o 1 2 o o + 1 3 o o o 3 3 o + o 3 3 + o o 