data_[Ca1Tl7Hg3]
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 [P3m1]
_cell_length_a [7.0652]
_cell_length_b [7.0652]
_cell_length_c [7.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaTl7Hg3]
_chemical_formula_sum '[Ca1 Tl7 Hg3]'
_cell_volume [338.0561]
_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  1  0.0000  0.0000  0.5435  1.0
  Tl  Tl1  3  0.3430  0.1715  0.9019  1.0
  Tl  Tl2  3  0.5067  0.0134  0.5348  1.0
  Tl  Tl3  1  0.3333  0.6667  0.8763  1.0
  Hg  Hg4  3  0.1643  0.3286  0.2183  1.0
]