data_[Ca6Tl6Hg8]
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 [Amm2]
_cell_length_a [4.0402]
_cell_length_b [12.1766]
_cell_length_c [11.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3Tl3Hg4]
_chemical_formula_sum '[Ca6 Tl6 Hg8]'
_cell_volume [569.5032]
_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
[
  Ca  Ca0  4  0.5000  0.1688  0.4956  1
  Ca  Ca1  2  0.5000  0.0000  0.8361  1
  Tl  Tl2  4  0.0000  0.2450  0.7491  1
  Tl  Tl3  2  0.5000  0.0000  0.1683  1
  Hg  Hg4  4  0.0000  0.1318  0.0060  1
  Hg  Hg5  2  0.0000  0.0000  0.3655  1
  Hg  Hg6  2  0.0000  0.0000  0.6286  1
]