data_[Ca6Hg3Bi3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7266]
_cell_length_b [4.7266]
_cell_length_c [21.8795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca2HgBi]
_chemical_formula_sum '[Ca6 Hg3 Bi3]'
_cell_volume [423.3130]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0732  1
  Ca  Ca1  3  0.0000  0.0000  0.2603  1
  Hg  Hg2  3  0.0000  0.0000  0.5015  1
  Bi  Bi3  3  0.0000  0.0000  0.6650  1
]