data_[Ca6Tl4Hg8]
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 [11.4473]
_cell_length_b [5.0844]
_cell_length_c [9.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(TlHg2)2]
_chemical_formula_sum '[Ca6 Tl4 Hg8]'
_cell_volume [493.4433]
_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  0.1623  0.5000  0.6708  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.1153  0.5000  0.2790  1.0
  Hg  Hg3  4  0.0669  0.0000  0.4018  1.0
  Hg  Hg4  4  0.2129  0.5000  0.0426  1.0
]