data_[Tm16Cu2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5976]
_cell_length_b [5.1141]
_cell_length_c [6.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8CuHg2]
_chemical_formula_sum '[Tm16 Cu2 Hg4]'
_cell_volume [585.6793]
_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  0.0237  0.0000  0.7766  1
  Tm  Tm1  4  0.0899  0.5000  0.4444  1
  Tm  Tm2  4  0.1563  0.5000  0.9660  1
  Tm  Tm3  4  0.2008  0.0000  0.3085  1
  Cu  Cu4  2  0.0000  0.5000  0.0000  1
  Hg  Hg5  4  0.1886  0.0000  0.7308  1
]