data_[La6Y2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6125]
_cell_length_b [5.2758]
_cell_length_c [11.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3YHg6]
_chemical_formula_sum '[La6 Y2 Hg12]'
_cell_volume [554.5321]
_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  0.2253  0.2500  0.0117  1
  La  La1  2  0.3511  0.7500  0.7779  1
  La  La2  2  0.4898  0.2500  0.6190  1
  Y  Y3  2  0.0576  0.2500  0.4028  1
  Hg  Hg4  2  0.0587  0.7500  0.8789  1
  Hg  Hg5  2  0.1391  0.2500  0.6940  1
  Hg  Hg6  2  0.1448  0.7500  0.1801  1
  Hg  Hg7  2  0.2319  0.7500  0.4867  1
  Hg  Hg8  2  0.3256  0.2500  0.3057  1
  Hg  Hg9  2  0.4690  0.7500  0.0801  1
]