data_[Ca2Tl3Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4132]
_cell_length_b [5.4132]
_cell_length_c [9.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2Tl3Hg4]
_chemical_formula_sum '[Ca2 Tl3 Hg4]'
_cell_volume [246.0905]
_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
[
  Ca  Ca0  2  0.3333  0.6667  0.2182  1.0
  Tl  Tl1  2  0.3333  0.6667  0.5731  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  2  0.0000  0.0000  0.3392  1.0
  Hg  Hg4  2  0.3333  0.6667  0.8945  1.0
]