data_[Mg3Zr3Sc6Rh12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5694]
_cell_length_b [4.5694]
_cell_length_c [22.2178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgZr(ScRh2)2]
_chemical_formula_sum '[Mg3 Zr3 Sc6 Rh12]'
_cell_volume [401.7398]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  Zr  Zr1  3  0.0000  0.0000  0.0000  1
  Sc  Sc2  6  0.0000  0.0000  0.2448  1
  Rh  Rh3  6  0.0000  0.0000  0.1227  1
  Rh  Rh4  6  0.0000  0.0000  0.3734  1
]