data_[Hg4Bi4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6149]
_cell_length_b [5.5916]
_cell_length_c [11.8839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [HgBiSeO]
_chemical_formula_sum '[Hg4 Bi4 Se4 O4]'
_cell_volume [361.4258]
_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
[
  Hg  Hg0  4  0.2059  0.8694  0.5844  1
  Bi  Bi1  4  0.2070  0.9508  0.8899  1
  Se  Se2  4  0.1050  0.4357  0.7424  1
  O  O3  2  0.0000  0.1949  0.0000  1
  O  O4  2  0.0000  0.6931  0.0000  1
]