data_[Tm6Ni2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.6403]
_cell_length_b [6.6118]
_cell_length_c [8.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tm3NiHg]
_chemical_formula_sum '[Tm6 Ni2 Hg2]'
_cell_volume [248.0683]
_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
[
  Tm  Tm0  4  0.0000  0.2521  0.3450  1
  Tm  Tm1  2  0.0000  0.0000  0.9384  1
  Ni  Ni2  2  0.0000  0.0000  0.6104  1
  Hg  Hg3  2  0.0000  0.5000  0.8165  1
]