data_[Ca3Ac3Hg51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.6826]
_cell_length_b [9.6826]
_cell_length_c [19.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaAcHg17]
_chemical_formula_sum '[Ca3 Ac3 Hg51]'
_cell_volume [1570.8752]
_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  0.7050  1
  Ac  Ac1  3  0.0000  0.0000  0.2775  1
  Hg  Hg2  18  0.0000  0.3024  0.0004  1
  Hg  Hg3  9  0.0322  0.5161  0.1200  1
  Hg  Hg4  9  0.1713  0.3426  0.8361  1
  Hg  Hg5  9  0.2143  0.4286  0.2181  1
  Hg  Hg6  3  0.0000  0.0000  0.0922  1
  Hg  Hg7  3  0.0000  0.0000  0.9002  1
]