data_[Y12Hg2P4Se6]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9294]
_cell_length_b [4.0442]
_cell_length_c [8.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6HgP2Se3]
_chemical_formula_sum '[Y12 Hg2 P4 Se6]'
_cell_volume [588.4682]
_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
[
  Y  Y0  4  0.0060  0.0000  0.2623  1
  Y  Y1  4  0.1701  0.5000  0.1024  1
  Y  Y2  4  0.1724  0.5000  0.5720  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1681  0.0000  0.3370  1
  Se  Se5  4  0.1662  0.0000  0.8319  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]