data_[Ca2Mn2Fe2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.0100]
_cell_length_b [5.0100]
_cell_length_c [10.2294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CaMnFeF6]
_chemical_formula_sum '[Ca2 Mn2 Fe2 F12]'
_cell_volume [256.7607]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.6664  1.0
  Mn  Mn1  2  0.0000  0.0000  0.9997  1.0
  Fe  Fe2  2  0.0000  0.0000  0.3337  1.0
  F  F3  4  0.1842  0.8158  0.1681  1.0
  F  F4  4  0.1995  0.8005  0.4919  1.0
  F  F5  4  0.2074  0.7926  0.8401  1.0
]