data_[Ca3Ag6Hg3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2687]
_cell_length_b [7.2687]
_cell_length_c [19.7341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaAg2HgBr6]
_chemical_formula_sum '[Ca3 Ag6 Hg3 Br18]'
_cell_volume [902.9462]
_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  0.8205  1.0
  Ag  Ag1  3  0.0000  0.0000  0.0169  1.0
  Ag  Ag2  3  0.0000  0.0000  0.5145  1.0
  Hg  Hg3  3  0.0000  0.0000  0.3168  1.0
  Br  Br4  9  0.0008  0.3153  0.9166  1.0
  Br  Br5  9  0.0258  0.6680  0.0812  1.0
]