data_[Fe6O7F5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7757]
_cell_length_b [5.6780]
_cell_length_c [7.7390]
_cell_angle_alpha [83.9837]
_cell_angle_beta [87.3405]
_cell_angle_gamma [86.2047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe6O7F5]
_chemical_formula_sum '[Fe6 O7 F5]'
_cell_volume [208.0728]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.4876  0.1653  0.3352  1.0
  Fe  Fe1  1  0.5410  0.5046  0.0108  1.0
  Fe  Fe2  1  0.5515  0.8533  0.6645  1.0
  Fe  Fe3  1  0.9590  0.9942  0.9984  1.0
  Fe  Fe4  1  0.9909  0.6632  0.3221  1.0
  Fe  Fe5  1  0.9930  0.3257  0.6724  1.0
  O  O6  1  0.3049  0.4538  0.2388  1.0
  O  O7  1  0.3052  0.1343  0.5573  1.0
  O  O8  1  0.6894  0.1977  0.1168  1.0
  O  O9  1  0.6927  0.5392  0.7677  1.0
  O  O10  1  0.6952  0.8811  0.4240  1.0
  O  O11  1  0.8112  0.0424  0.7703  1.0
  O  O12  1  0.8139  0.6996  0.1007  1.0
  F  F13  1  0.1729  0.6258  0.5592  1.0
  F  F14  1  0.1921  0.2894  0.9016  1.0
  F  F15  1  0.1949  0.9558  0.2242  1.0
  F  F16  1  0.3035  0.8012  0.8993  1.0
  F  F17  1  0.8011  0.3734  0.4368  1.0
]