data_[Ca3Sc1Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6583]
_cell_length_b [4.6583]
_cell_length_c [18.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca3ScHg12]
_chemical_formula_sum '[Ca3 Sc1 Hg12]'
_cell_volume [398.1437]
_cell_formula_units_Z [1]
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  0.2441  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.5000  0.1154  1
  Hg  Hg4  4  0.0000  0.5000  0.3720  1
  Hg  Hg5  2  0.5000  0.5000  0.2430  1
  Hg  Hg6  1  0.5000  0.5000  0.0000  1
  Hg  Hg7  1  0.5000  0.5000  0.5000  1
]