data_[Ho12Tl2Ge4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2342]
_cell_length_b [4.1306]
_cell_length_c [8.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho6TlGe2Se3]
_chemical_formula_sum '[Ho12 Tl2 Ge4 Se6]'
_cell_volume [605.0265]
_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
[
  Ho  Ho0  4  0.0001  0.0000  0.2647  1.0
  Ho  Ho1  4  0.1715  0.5000  0.5694  1.0
  Ho  Ho2  4  0.1717  0.5000  0.0913  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1640  0.0000  0.3255  1.0
  Se  Se5  4  0.1668  0.0000  0.8278  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]