data_[Ca3Er1Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6576]
_cell_length_b [4.6576]
_cell_length_c [18.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca3ErHg12]
_chemical_formula_sum '[Ca3 Er1 Hg12]'
_cell_volume [405.1123]
_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  0.2487  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Er  Er2  1  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.5000  0.1208  1
  Hg  Hg4  4  0.0000  0.5000  0.3740  1
  Hg  Hg5  2  0.5000  0.5000  0.2474  1
  Hg  Hg6  1  0.5000  0.5000  0.0000  1
  Hg  Hg7  1  0.5000  0.5000  0.5000  1
]