data_[Zr18In6F90]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.9032]
_cell_length_b [11.9032]
_cell_length_c [11.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Zr3InF15]
_chemical_formula_sum '[Zr18 In6 F90]'
_cell_volume [1355.1929]
_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
[
  Zr  Zr0  18  0.0000  0.4348  0.7500  1
  In  In1  6  0.0000  0.0000  0.2500  1
  F  F2  36  0.0547  0.5759  0.6158  1
  F  F3  36  0.0641  0.9049  0.1365  1
  F  F4  18  0.0000  0.2876  0.2500  1
]