data_[Ca3Ho12Sc3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.4086]
_cell_length_b [8.4086]
_cell_length_c [20.2258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaHo4ScSe8]
_chemical_formula_sum '[Ca3 Ho12 Sc3 Se24]'
_cell_volume [1238.4768]
_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  3  0.0000  0.0000  0.3781  1
  Ho  Ho1  9  0.1698  0.3395  0.8327  1
  Ho  Ho2  3  0.0000  0.0000  0.6228  1
  Sc  Sc3  3  0.0000  0.0000  0.0025  1
  Se  Se4  9  0.0336  0.5168  0.7502  1
  Se  Se5  9  0.1800  0.3600  0.5832  1
  Se  Se6  3  0.0000  0.0000  0.2410  1
  Se  Se7  3  0.0000  0.0000  0.7572  1
]