data_[Ca4Tl5Hg2]
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 [P2/m]
_cell_length_a [8.1598]
_cell_length_b [3.7644]
_cell_length_c [10.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Tl5Hg2]
_chemical_formula_sum '[Ca4 Tl5 Hg2]'
_cell_volume [324.3424]
_cell_formula_units_Z [1]
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  0.1898  0.5000  0.8716  1.0
  Ca  Ca1  2  0.2545  0.5000  0.4263  1.0
  Tl  Tl2  2  0.1646  0.0000  0.1427  1.0
  Tl  Tl3  2  0.4505  0.0000  0.6840  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Hg  Hg5  2  0.0720  0.0000  0.6331  1.0
]