data_[Ca4Tl14Hg4]
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 [C2/m]
_cell_length_a [8.7426]
_cell_length_b [10.0562]
_cell_length_c [7.7280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl7Hg2]
_chemical_formula_sum '[Ca4 Tl14 Hg4]'
_cell_volume [664.3415]
_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  0.0000  0.2916  0.5000  1.0
  Tl  Tl1  8  0.2008  0.3083  0.1732  1.0
  Tl  Tl2  4  0.1123  0.5000  0.8388  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg4  4  0.1706  0.0000  0.4570  1.0
]