data_[Ho12Hg2As4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9649]
_cell_length_b [4.0641]
_cell_length_c [8.3422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho6HgAs2Se3]
_chemical_formula_sum '[Ho12 Hg2 As4 Se6]'
_cell_volume [592.5816]
_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  0.0022  0.0000  0.2579  1.0
  Ho  Ho1  4  0.1681  0.5000  0.0926  1.0
  Ho  Ho2  4  0.1707  0.5000  0.5764  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1669  0.0000  0.3350  1.0
  Se  Se5  4  0.1682  0.0000  0.8318  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]