data_[Y4Hg1Bi1Se2]
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
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0870]
_cell_length_b [4.1682]
_cell_length_c [7.7131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Y4HgBiSe2]
_chemical_formula_sum '[Y4 Hg1 Bi1 Se2]'
_cell_volume [216.5516]
_cell_formula_units_Z [1]
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  0.2476  0.5000  0.2291  1.0
  Y  Y1  2  0.2626  0.0000  0.7715  1.0
  Hg  Hg2  1  0.5000  0.0000  0.5000  1.0
  Bi  Bi3  1  0.0000  0.5000  0.5000  1.0
  Se  Se4  1  0.0000  0.0000  0.0000  1.0
  Se  Se5  1  0.5000  0.5000  0.0000  1.0
]