data_[La12Hg2Ge4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7791]
_cell_length_b [4.4998]
_cell_length_c [9.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6HgGe2Te3]
_chemical_formula_sum '[La12 Hg2 Ge4 Te6]'
_cell_volume [791.8742]
_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
[
  La  La0  4  0.0080  0.0000  0.2587  1.0
  La  La1  4  0.1689  0.5000  0.1055  1.0
  La  La2  4  0.1732  0.5000  0.5667  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1658  0.0000  0.3310  1.0
  Te  Te5  4  0.1641  0.0000  0.8330  1.0
  Te  Te6  2  0.0000  0.5000  0.5000  1.0
]