data_[Ca4Hf4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0040]
_cell_length_b [4.5750]
_cell_length_c [8.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaHfHg]
_chemical_formula_sum '[Ca4 Hf4 Hg4]'
_cell_volume [318.3633]
_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
[
  Ca  Ca0  4  0.0305  0.2500  0.8294  1
  Hf  Hf1  4  0.1147  0.2500  0.4388  1
  Hg  Hg2  4  0.2380  0.7500  0.6312  1
]