data_[Zr2Cu2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9197]
_cell_length_b [7.9997]
_cell_length_c [5.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrCuF6]
_chemical_formula_sum '[Zr2 Cu2 F12]'
_cell_volume [267.6484]
_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
[
  Zr  Zr0  2  0.0000  0.5000  0.0000  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  F  F2  4  0.0000  0.2432  0.0000  1
  F  F3  4  0.1978  0.5000  0.4711  1
  F  F4  4  0.2085  0.0000  0.9306  1
]