data_[Ca8Ho4In4Se20]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1033]
_cell_length_b [17.8758]
_cell_length_c [12.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2HoInSe5]
_chemical_formula_sum '[Ca8 Ho4 In4 Se20]'
_cell_volume [951.0029]
_cell_formula_units_Z [4]
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  4  0.0000  0.1120  0.6722  1.0
  Ca  Ca1  4  0.0000  0.1353  0.3140  1.0
  Ho  Ho2  4  0.0000  0.2134  0.0223  1.0
  In  In3  4  0.0000  0.4537  0.4433  1.0
  Se  Se4  4  0.0000  0.0503  0.0668  1.0
  Se  Se5  4  0.0000  0.2831  0.6739  1.0
  Se  Se6  4  0.0000  0.3103  0.3689  1.0
  Se  Se7  4  0.0000  0.3674  0.9999  1.0
  Se  Se8  4  0.0000  0.4926  0.7627  1.0
]