data_[Tl1In4Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5611]
_cell_length_b [4.7949]
_cell_length_c [9.8922]
_cell_angle_alpha [93.4896]
_cell_angle_beta [100.0292]
_cell_angle_gamma [90.8612]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlIn4Hg]
_chemical_formula_sum '[Tl1 In4 Hg1]'
_cell_volume [165.9644]
_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
[
  Tl  Tl0  1  0.5000  0.0000  0.0000  1
  In  In1  2  0.1451  0.5063  0.1773  1
  In  In2  2  0.1999  0.9932  0.6585  1
  Hg  Hg3  1  0.5000  0.5000  0.5000  1
]