data_[Cs6Ca9Nd3F36]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2505]
_cell_length_b [8.2505]
_cell_length_c [21.0395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Ca3NdF12]
_chemical_formula_sum '[Cs6 Ca9 Nd3 F36]'
_cell_volume [1240.2881]
_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  6  0.0000  0.0000  0.3962  1.0
  Ca  Ca1  9  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  3  0.0000  0.0000  0.0000  1.0
  F  F3  18  0.0564  0.5282  0.8565  1.0
  F  F4  18  0.0703  0.5351  0.6050  1.0
]