data_[La2Hg2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3678]
_cell_length_b [4.0899]
_cell_length_c [11.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaHgSe2]
_chemical_formula_sum '[La2 Hg2 Se4]'
_cell_volume [212.8080]
_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  2  0.5000  0.0000  0.3391  1
  Hg  Hg1  2  0.0000  0.0000  0.1274  1
  Se  Se2  2  0.0000  0.0000  0.8942  1
  Se  Se3  2  0.5000  0.0000  0.6384  1
]