data_[Ca3Tl2Ag4Hg2]
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
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9382]
_cell_length_b [4.9382]
_cell_length_c [13.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Tl2(Ag2Hg)2]
_chemical_formula_sum '[Ca3 Tl2 Ag4 Hg2]'
_cell_volume [285.8801]
_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  0.0000  0.0000  0.2702  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.3333  0.6667  0.4181  1.0
  Ag  Ag3  2  0.3333  0.6667  0.1311  1.0
  Ag  Ag4  2  0.3333  0.6667  0.6345  1.0
  Hg  Hg5  2  0.3333  0.6667  0.8648  1.0
]