data_[Ca2Cd1Hg7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0678]
_cell_length_b [5.0678]
_cell_length_c [12.2496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2CdHg7]
_chemical_formula_sum '[Ca2 Cd1 Hg7]'
_cell_volume [272.4491]
_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  1  0.0000  0.0000  0.6828  1
  Ca  Ca1  1  0.3333  0.6667  0.3288  1
  Cd  Cd2  1  0.6667  0.3333  0.8406  1
  Hg  Hg3  1  0.0000  0.0000  0.1864  1
  Hg  Hg4  1  0.0000  0.0000  0.4365  1
  Hg  Hg5  1  0.0000  0.0000  0.9431  1
  Hg  Hg6  1  0.3333  0.6667  0.0529  1
  Hg  Hg7  1  0.3333  0.6667  0.7811  1
  Hg  Hg8  1  0.6667  0.3333  0.2101  1
  Hg  Hg9  1  0.6667  0.3333  0.5212  1
]