data_Mg2ScRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.02
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRh
_chemical_formula_sum   'Mg2 Sc1 Rh1'
_cell_volume   74.2
_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
  Mg  Mg0  1  0.95  0.01  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.95  0.0  0.37  1.0
  Rh  Rh2  1  0.0  0.01  0.37  1.0

data_Mg2ScRh
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.9
_cell_length_b   4.02
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2ScRh
_chemical_formula_sum   'Mg2 Sc1 Rh1'
_cell_volume   74.2
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.95  0.0  -0.0  1.0
  Sc  Sc2  1  0.95  0.0  0.37  1.0
  Rh  Rh3  1  0.0  0.0  0.37  1.0

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