data_[Ba12Ce3Mn9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8891]
_cell_length_b [5.8891]
_cell_length_c [29.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4CeMn3O12]
_chemical_formula_sum '[Ba12 Ce3 Mn9 O36]'
_cell_volume [878.5127]
_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  0.1308  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2815  1.0
  Ce  Ce2  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  6  0.0000  0.0000  0.4125  1.0
  Mn  Mn4  3  -0.0000  -0.0000  0.5000  1.0
  O  O5  18  0.0188  0.5094  0.2889  1.0
  O  O6  18  0.0403  0.5202  0.1245  1.0
]