data_[Tl2Hg2Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.9522]
_cell_length_b [2.9522]
_cell_length_c [14.9081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TlHgMo]
_chemical_formula_sum '[Tl2 Hg2 Mo2]'
_cell_volume [129.9269]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.3200  1
  Hg  Hg1  2  0.0000  0.0000  0.0191  1
  Mo  Mo2  2  0.0000  0.0000  0.6609  1
]