data_[Ca2Sc2Rh2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8964]
_cell_length_b [5.1788]
_cell_length_c [5.9526]
_cell_angle_alpha [100.2983]
_cell_angle_beta [90.6277]
_cell_angle_gamma [91.6868]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaScRh]
_chemical_formula_sum '[Ca2 Sc2 Rh2]'
_cell_volume [148.4249]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.2471  0.2248  0.9046  1
  Sc  Sc1  2  0.2576  0.6874  0.5036  1
  Rh  Rh2  2  0.2362  0.1596  0.3824  1
]