data_[Cs2Zr4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.6370]
_cell_length_b [8.6370]
_cell_length_c [3.3325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsZr2F2]
_chemical_formula_sum '[Cs2 Zr4 F4]'
_cell_volume [248.5929]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.0000  1
  Zr  Zr1  4  0.1111  0.6111  0.5000  1
  F  F2  4  0.0983  0.4017  0.0000  1
]