data_[Ca16Tl4Hg2]
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 [19.1672]
_cell_length_b [5.4174]
_cell_length_c [7.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Tl2Hg]
_chemical_formula_sum '[Ca16 Tl4 Hg2]'
_cell_volume [738.9493]
_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  0.0265  0.0000  0.7860  1.0
  Ca  Ca1  4  0.0974  0.5000  0.4471  1.0
  Ca  Ca2  4  0.1648  0.5000  0.9556  1.0
  Ca  Ca3  4  0.2016  0.0000  0.2995  1.0
  Tl  Tl4  4  0.1800  0.0000  0.6990  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]