data_[Mg4Cu4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5177]
_cell_length_b [6.1366]
_cell_length_c [7.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCuF5]
_chemical_formula_sum '[Mg4 Cu4 F20]'
_cell_volume [350.5501]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.0000  0.4604  0.2500  1.0
  Cu  Cu1  4  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0155  0.3055  0.9610  1.0
  F  F3  8  0.2461  0.0215  0.6236  1.0
  F  F4  4  0.0000  0.1119  0.2500  1.0
]