data_[Ba8Ca4Mn4Fe8F56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/c]
_cell_length_a [13.9637]
_cell_length_b [5.4824]
_cell_length_c [15.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaMnFe2F14]
_chemical_formula_sum '[Ba8 Ca4 Mn4 Fe8 F56]'
_cell_volume [1168.6964]
_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
[
  Ba  Ba0  8  0.1917  0.4521  0.1194  1
  Ca  Ca1  4  0.0000  0.0613  0.7500  1
  Mn  Mn2  4  0.0000  0.0000  0.0000  1
  Fe  Fe3  8  0.1185  0.4922  0.3771  1
  F  F4  8  0.0106  0.4148  0.6588  1
  F  F5  8  0.0610  0.0807  0.1244  1
  F  F6  8  0.0818  0.3261  0.4846  1
  F  F7  8  0.1254  0.2057  0.3032  1
  F  F8  8  0.1255  0.2030  0.9509  1
  F  F9  8  0.1629  0.2990  0.7796  1
  F  F10  8  0.2494  0.4441  0.4183  1
]