data_[Tm12In3Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7705]
_cell_length_b [4.7705]
_cell_length_c [19.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm12In3Hg]
_chemical_formula_sum '[Tm12 In3 Hg1]'
_cell_volume [434.8219]
_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
[
  Tm  Tm0  4  0.0000  0.5000  0.1239  1
  Tm  Tm1  4  0.0000  0.5000  0.3749  1
  Tm  Tm2  2  0.5000  0.5000  0.2491  1
  Tm  Tm3  1  0.5000  0.5000  0.0000  1
  Tm  Tm4  1  0.5000  0.5000  0.5000  1
  In  In5  2  0.0000  0.0000  0.2489  1
  In  In6  1  0.0000  0.0000  0.5000  1
  Hg  Hg7  1  0.0000  0.0000  0.0000  1
]