data_[Tl8Hg1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7910]
_cell_length_b [6.9264]
_cell_length_c [8.8379]
_cell_angle_alpha [103.8778]
_cell_angle_beta [100.2362]
_cell_angle_gamma [116.9688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl8HgAs2]
_chemical_formula_sum '[Tl8 Hg1 As2]'
_cell_volume [339.4045]
_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  0.2755  0.8662  0.2933  1
  Tl  Tl1  1  0.3035  0.3931  0.3004  1
  Tl  Tl2  1  0.3110  0.4088  0.9145  1
  Tl  Tl3  1  0.4886  0.7623  0.6940  1
  Tl  Tl4  1  0.7284  0.9839  0.1269  1
  Tl  Tl5  1  0.7937  0.3478  0.9026  1
  Tl  Tl6  1  0.8834  0.4784  0.5164  1
  Tl  Tl7  1  0.9102  0.0056  0.5254  1
  Hg  Hg8  1  0.1153  0.8848  0.9082  1
  As  As9  1  0.4395  0.2804  0.6039  1
  As  As10  1  0.7510  0.5886  0.2144  1
]