data_[Ba3Mn1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2086]
_cell_length_b [8.0064]
_cell_length_c [8.3194]
_cell_angle_alpha [116.7593]
_cell_angle_beta [103.7257]
_cell_angle_gamma [93.9065]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3MnF6]
_chemical_formula_sum '[Ba3 Mn1 F6]'
_cell_volume [238.1636]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  Ba  Ba1  1  0.0000  0.5000  0.0000  1
  Ba  Ba2  1  0.5000  0.5000  0.5000  1
  Mn  Mn3  1  0.0000  0.0000  0.0000  1
  F  F4  2  0.1053  0.4798  0.6962  1
  F  F5  2  0.1472  0.1468  0.2920  1
  F  F6  2  0.3961  0.7812  0.3159  1
]