data_[Ce3Mg1Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4526]
_cell_length_b [3.4526]
_cell_length_c [16.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce3MgHg4]
_chemical_formula_sum '[Ce3 Mg1 Hg4]'
_cell_volume [202.3172]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  2  0.5000  0.5000  0.2351  1
  Ce  Ce1  1  0.5000  0.5000  0.5000  1
  Mg  Mg2  1  0.5000  0.5000  0.0000  1
  Hg  Hg3  2  0.0000  0.0000  0.1043  1
  Hg  Hg4  2  0.0000  0.0000  0.3673  1
]