data_[Rb12Ca6Ni6Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2824]
_cell_length_b [7.2824]
_cell_length_c [37.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2CaNiCl6]
_chemical_formula_sum '[Rb12 Ca6 Ni6 Cl36]'
_cell_volume [1701.9128]
_cell_formula_units_Z [6]
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
[
  Rb  Rb0  6  0.0000  0.0000  0.1292  1.0
  Rb  Rb1  6  0.0000  0.0000  0.2954  1.0
  Ca  Ca2  6  0.0000  0.0000  0.4129  1.0
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1.0
  Ni  Ni4  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl5  18  0.0170  0.5085  0.1287  1.0
  Cl  Cl6  18  0.0207  0.5104  0.7048  1.0
]