data_[Y4Tm4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5713]
_cell_length_b [28.8259]
_cell_length_c [4.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YTmHg3]
_chemical_formula_sum '[Y4 Tm4 Hg12]'
_cell_volume [500.7758]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0000  0.0771  0.7500  1
  Tm  Tm1  4  0.0000  0.2118  0.2500  1
  Hg  Hg2  4  0.0000  0.3179  0.2500  1
  Hg  Hg3  4  0.0000  0.3774  0.7500  1
  Hg  Hg4  4  0.0000  0.4757  0.7500  1
]