data_[Y2Hg4Se2]
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 [Amm2]
_cell_length_a [3.8771]
_cell_length_b [4.0001]
_cell_length_c [14.7363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YHg2Se]
_chemical_formula_sum '[Y2 Hg4 Se2]'
_cell_volume [228.5436]
_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  2  0.5000  0.0000  0.9799  1
  Hg  Hg1  2  0.0000  0.0000  0.8049  1
  Hg  Hg2  2  0.5000  0.0000  0.1968  1
  Se  Se3  2  0.0000  0.0000  0.5157  1
]