data_[Ca21Sc18]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6024]
_cell_length_b [6.6024]
_cell_length_c [34.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca7Sc6]
_chemical_formula_sum '[Ca21 Sc18]'
_cell_volume [1295.5606]
_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
[
  Ca  Ca0  18  0.0070  0.5035  0.9149  1
  Ca  Ca1  3  -0.0000  -0.0000  0.5000  1
  Sc  Sc2  6  0.0000  0.0000  0.0426  1
  Sc  Sc3  6  0.0000  0.0000  0.1445  1
  Sc  Sc4  6  0.0000  0.0000  0.3335  1
]