data_[Ba6Mn9Cu3F36]
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
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4693]
_cell_length_b [7.4693]
_cell_length_c [17.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Mn3CuF12]
_chemical_formula_sum '[Ba6 Mn9 Cu3 F36]'
_cell_volume [844.4933]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3822  1
  Mn  Mn1  9  0.0000  0.5000  0.5000  1
  Cu  Cu2  3  0.0000  0.0000  0.0000  1
  F  F3  18  0.0273  0.5137  0.3785  1
  F  F4  18  0.0529  0.5264  0.8158  1
]