data_[Ca9Ti3Mn9O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  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 [6.4679]
_cell_length_b [6.4679]
_cell_length_c [16.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3TiMn3O8]
_chemical_formula_sum '[Ca9 Ti3 Mn9 O24]'
_cell_volume [587.1227]
_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
[
  Ca  Ca0  9  0.0000  0.5000  0.0000  1
  Ti  Ti1  3  0.0000  0.0000  0.5000  1
  Mn  Mn2  9  0.0000  0.5000  0.5000  1
  O  O3  18  0.0381  0.5190  0.2372  1
  O  O4  6  0.0000  0.0000  0.2445  1
]