data_[Ba4Mn12O24]
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 [C2/m]
_cell_length_a [21.2605]
_cell_length_b [4.0561]
_cell_length_c [5.7828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMn3O6]
_chemical_formula_sum '[Ba4 Mn12 O24]'
_cell_volume [493.8042]
_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  4  0.0679  0.0000  0.2844  1.0
  Mn  Mn1  4  0.0632  0.5000  0.7822  1.0
  Mn  Mn2  4  0.2057  0.5000  0.3518  1.0
  Mn  Mn3  4  0.2061  0.5000  0.8526  1.0
  O  O4  4  0.0640  0.0000  0.7812  1.0
  O  O5  4  0.1438  0.5000  0.0650  1.0
  O  O6  4  0.1450  0.5000  0.5745  1.0
  O  O7  4  0.2268  0.0000  0.3612  1.0
  O  O8  4  0.2292  0.0000  0.8649  1.0
  O  O9  2  0.0000  0.5000  0.0000  1.0
  O  O10  2  0.0000  0.5000  0.5000  1.0
]