data_[La2Zr8F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1669]
_cell_length_b [5.1669]
_cell_length_c [12.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaZr4F2]
_chemical_formula_sum '[La2 Zr8 F4]'
_cell_volume [322.6386]
_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
[
  La  La0  2  0.0000  0.0000  0.0000  1
  Zr  Zr1  4  0.0000  0.0000  0.2427  1
  Zr  Zr2  4  0.0000  0.5000  0.0000  1
  F  F3  4  0.0000  0.0000  0.4103  1
]