data_[Ca4Mn2O6F2]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7210]
_cell_length_b [3.7210]
_cell_length_c [12.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ca2MnO3F]
_chemical_formula_sum '[Ca4 Mn2 O6 F2]'
_cell_volume [172.6742]
_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  0.5000  0.6203  1
  Ca  Ca1  2  0.0000  0.5000  0.9017  1
  Mn  Mn2  2  0.0000  0.5000  0.2386  1
  O  O3  4  0.0000  0.0000  0.2645  1
  O  O4  2  0.0000  0.5000  0.0771  1
  F  F5  2  0.0000  0.5000  0.4406  1
]