data_[Ca1Tl6Hg1]
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 [P-1]
_cell_length_a [6.0951]
_cell_length_b [6.4104]
_cell_length_c [6.8118]
_cell_angle_alpha [103.1064]
_cell_angle_beta [99.1559]
_cell_angle_gamma [94.0133]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTl6Hg]
_chemical_formula_sum '[Ca1 Tl6 Hg1]'
_cell_volume [254.3523]
_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  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl1  2  0.0396  0.5448  0.7617  1.0
  Tl  Tl2  2  0.2335  0.9577  0.4510  1.0
  Tl  Tl3  2  0.4496  0.2361  0.9529  1.0
  Hg  Hg4  1  0.0000  0.0000  0.0000  1.0
]