data_[Fe2Hg4Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.6149]
_cell_length_b [3.0495]
_cell_length_c [13.3015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [FeHg2Te3]
_chemical_formula_sum '[Fe2 Hg4 Te6]'
_cell_volume [876.7598]
_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
[
  Fe  Fe0  2  0.5000  0.0000  0.0498  1
  Hg  Hg1  4  0.3470  0.0000  0.7251  1
  Te  Te2  4  0.4082  0.0000  0.4988  1
  Te  Te3  2  0.5000  0.0000  0.2429  1
]