data_[Ba16Mn12O40]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.6974]
_cell_length_b [13.1447]
_cell_length_c [12.7951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba4Mn3O10]
_chemical_formula_sum '[Ba16 Mn12 O40]'
_cell_volume [958.2274]
_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  0.0000  0.0357  0.8578  1
  Ba  Ba1  8  0.0000  0.2416  0.6115  1
  Mn  Mn2  8  0.0000  0.1276  0.3475  1
  Mn  Mn3  4  0.0000  0.0000  0.5000  1
  O  O4  16  0.2214  0.1045  0.4631  1
  O  O5  8  0.0000  0.0334  0.6455  1
  O  O6  8  0.0000  0.2338  0.8524  1
  O  O7  8  0.2500  0.1166  0.2500  1
]