data_MgScRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   18.78
_cell_angle_beta   18.78
_cell_angle_gamma   18.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScRh2
_chemical_formula_sum   'Mg1 Sc1 Rh2'
_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
  Mg  Mg0  1  0.0  0.0  0.09  1.0
  Sc  Sc3  1  0.0  0.0  0.89  1.0
  Rh  Rh1  1  0.0  0.0  0.1  1.0
  Rh  Rh2  1  0.0  0.0  0.76  1.0

data_MgScRh2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.01
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgScRh2
_chemical_formula_sum   'Mg2 Sc2 Rh4'
_cell_volume   141.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.91  1.0
  Sc  Sc1  2  0.0  0.0  0.11  1.0
  Rh  Rh2  2  0.0  0.0  0.24  1.0
  Rh  Rh3  2  0.0  0.0  0.9  1.0

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