data_[Y24Hg4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0661]
_cell_length_b [13.4608]
_cell_length_c [20.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y6HgSe4]
_chemical_formula_sum '[Y24 Hg4 Se16]'
_cell_volume [1136.9936]
_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
[
  Y  Y0  8  0.0000  0.0475  0.1644  1
  Y  Y1  8  0.0000  0.2285  0.5881  1
  Y  Y2  4  0.0000  0.3350  0.2500  1
  Y  Y3  4  0.0000  0.5000  0.0000  1
  Hg  Hg4  4  0.0000  0.3361  0.7500  1
  Se  Se5  8  0.0000  0.1390  0.0395  1
  Se  Se6  8  0.0000  0.4108  0.1236  1
]