data_[Ho4Th4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5311]
_cell_length_b [29.4066]
_cell_length_c [4.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HoThHg3]
_chemical_formula_sum '[Ho4 Th4 Hg12]'
_cell_volume [515.4021]
_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
[
  Ho  Ho0  4  0.0000  0.2118  0.2500  1
  Th  Th1  4  0.0000  0.0762  0.7500  1
  Hg  Hg2  4  0.0000  0.3176  0.2500  1
  Hg  Hg3  4  0.0000  0.3762  0.7500  1
  Hg  Hg4  4  0.0000  0.4755  0.7500  1
]