data_[Cs1Ca2Nd1I8]
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
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4148]
_cell_length_b [9.9733]
_cell_length_c [7.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsCa2NdI8]
_chemical_formula_sum '[Cs1 Ca2 Nd1 I8]'
_cell_volume [577.1839]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2521  0.5000  1.0
  Nd  Nd2  1  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2575  0.2109  0.1666  1.0
  I  I4  2  0.2573  0.0000  0.6664  1.0
  I  I5  2  0.2681  0.5000  0.6090  1.0
]