data_[Cs3Ca9Cu12Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.0151]
_cell_length_b [14.0151]
_cell_length_c [10.7844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsCa3(CuCl3)4]
_chemical_formula_sum '[Cs3 Ca9 Cu12 Cl36]'
_cell_volume [1834.5037]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  9  0.0000  0.5647  0.0000  1.0
  Cu  Cu2  9  0.0000  0.4252  0.5000  1.0
  Cu  Cu3  3  0.0000  0.0000  0.5000  1.0
  Cl  Cl4  18  0.0430  0.2094  0.2029  1.0
  Cl  Cl5  9  0.0000  0.5915  0.5000  1.0
  Cl  Cl6  9  0.0000  0.8401  0.5000  1.0
]