data_[Fe4Hg4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.6679]
_cell_length_b [7.6838]
_cell_length_c [6.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [FeHgSeO]
_chemical_formula_sum '[Fe4 Hg4 Se4 O4]'
_cell_volume [329.7466]
_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
[
  Fe  Fe0  4  0.0484  0.6659  0.5467  1
  Hg  Hg1  4  0.0958  0.1263  0.4514  1
  Se  Se2  4  0.0885  0.6289  0.1553  1
  O  O3  4  0.0808  0.1144  0.0966  1
]