data_[Fe2Hg1Os1]
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
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8944]
_cell_length_b [2.8944]
_cell_length_c [7.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe2HgOs]
_chemical_formula_sum '[Fe2 Hg1 Os1]'
_cell_volume [58.8956]
_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
[
  Fe  Fe0  1  0.0000  0.0000  0.0062  1
  Fe  Fe1  1  0.5000  0.5000  0.2047  1
  Hg  Hg2  1  0.0000  0.0000  0.4889  1
  Os  Os3  1  0.5000  0.5000  0.8002  1
]