data_[Ca6Mg3Tl3Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2819]
_cell_length_b [5.2819]
_cell_length_c [25.4913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2MgTlHg4]
_chemical_formula_sum '[Ca6 Mg3 Tl3 Hg12]'
_cell_volume [615.8918]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2538  1.0
  Mg  Mg1  3  -0.0000  -0.0000  0.5000  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  6  0.0000  0.0000  0.1311  1.0
  Hg  Hg4  6  0.0000  0.0000  0.3822  1.0
]