data_[Ca6Ho8Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5840]
_cell_length_b [11.6217]
_cell_length_c [8.1786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(HoSe2)4]
_chemical_formula_sum '[Ca6 Ho8 Se16]'
_cell_volume [784.8289]
_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  4  0.2500  0.2500  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Ho  Ho2  4  0.2500  0.2500  0.0000  1.0
  Ho  Ho3  2  0.0000  0.0000  0.0000  1.0
  Ho  Ho4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2479  0.5000  1.0
  Se  Se6  4  0.0000  0.2482  0.0000  1.0
  Se  Se7  4  0.2413  0.0000  0.4907  1.0
  Se  Se8  4  0.2475  0.0000  0.9945  1.0
]