data_[Ca2Tl8Hg2]
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-1]
_cell_length_a [6.4941]
_cell_length_b [6.8611]
_cell_length_c [8.9055]
_cell_angle_alpha [95.6269]
_cell_angle_beta [91.7252]
_cell_angle_gamma [116.3555]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTl4Hg]
_chemical_formula_sum '[Ca2 Tl8 Hg2]'
_cell_volume [352.6347]
_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  2  0.2419  0.6320  0.7416  1.0
  Tl  Tl1  2  0.2388  0.2945  0.4216  1.0
  Tl  Tl2  2  0.2400  0.9613  0.0739  1.0
  Tl  Tl3  2  0.2726  0.4701  0.0855  1.0
  Tl  Tl4  2  0.2757  0.8054  0.4006  1.0
  Hg  Hg5  2  0.2309  0.1244  0.7474  1.0
]