data_[Ca6Mn2F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9654]
_cell_length_b [6.8933]
_cell_length_c [4.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3MnF6]
_chemical_formula_sum '[Ca6 Mn2 F12]'
_cell_volume [378.5802]
_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  4  0.2500  0.2500  0.0000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  F  F3  8  0.0776  0.2480  0.7698  1
  F  F4  4  0.1626  0.0000  0.2076  1
]