data_[Pr2Cu4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [11.2269]
_cell_length_b [4.0857]
_cell_length_c [7.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrCu2F6]
_chemical_formula_sum '[Pr2 Cu4 F12]'
_cell_volume [272.7457]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.1787  0.0000  0.1277  1.0
  F  F2  4  0.0004  0.0000  0.8123  1.0
  F  F3  4  0.1351  0.5000  0.5561  1.0
  F  F4  4  0.2341  0.5000  0.1615  1.0
]