data_[Be4Fe2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6660]
_cell_length_b [2.7710]
_cell_length_c [4.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Be2FeHg]
_chemical_formula_sum '[Be4 Fe2 Hg2]'
_cell_volume [97.9699]
_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
[
  Be  Be0  2  0.0194  0.0000  0.9923  1
  Be  Be1  2  0.2352  0.5000  0.2864  1
  Fe  Fe2  2  0.4833  0.0000  0.4250  1
  Hg  Hg3  2  0.2621  0.0000  0.7962  1
]