data_[Ca2Ho4Hg10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2406]
_cell_length_b [5.2406]
_cell_length_c [14.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaHo2Hg5]
_chemical_formula_sum '[Ca2 Ho4 Hg10]'
_cell_volume [405.8365]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Ho  Ho1  4  0.0000  0.0000  0.2647  1.0
  Hg  Hg2  8  0.0000  0.5000  0.1285  1.0
  Hg  Hg3  2  0.0000  0.0000  0.5000  1.0
]