data_[Rb4Ni4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1095]
_cell_length_b [9.0006]
_cell_length_c [14.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbNiI3]
_chemical_formula_sum '[Rb4 Ni4 I12]'
_cell_volume [856.4562]
_cell_formula_units_Z [4]
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  4  0.2960  0.5857  0.2553  1
  Ni  Ni1  4  0.3797  0.0913  0.4416  1
  I  I2  4  0.1691  0.5012  0.7412  1
  I  I3  4  0.2189  0.1974  0.5337  1
  I  I4  4  0.3659  0.7256  0.5365  1
]