data_[Ca8Ni12F38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [9.1698]
_cell_length_b [9.1698]
_cell_length_c [9.1698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Ca4Ni6F19]
_chemical_formula_sum '[Ca8 Ni12 F38]'
_cell_volume [771.0567]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  8  0.1501  0.1501  0.1501  1
  Ni  Ni1  12  0.0000  0.1593  0.5000  1
  F  F2  24  0.0444  0.7123  0.6747  1
  F  F3  12  0.0000  0.0000  0.3262  1
  F  F4  2  0.0000  0.0000  0.0000  1
]