data_[Ca3Ag6Pb3Br18]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4283]
_cell_length_b [7.4283]
_cell_length_c [20.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaAg2PbBr6]
_chemical_formula_sum '[Ca3 Ag6 Pb3 Br18]'
_cell_volume [1002.1049]
_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  0.4903  1.0
  Ag  Ag1  3  0.0000  0.0000  0.2340  1.0
  Ag  Ag2  3  0.0000  0.0000  0.8118  1.0
  Pb  Pb3  3  0.0000  0.0000  0.0065  1.0
  Br  Br4  9  0.0043  0.6570  0.0781  1.0
  Br  Br5  9  0.0254  0.3379  0.5716  1.0
]