data_[Sc2Mn6O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.9916]
_cell_length_b [10.0349]
_cell_length_c [3.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ScMn3O6]
_chemical_formula_sum '[Sc2 Mn6 O12]'
_cell_volume [227.6175]
_cell_formula_units_Z [2]
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
[
  Sc  Sc0  2  0.0000  0.5000  0.0000  1
  Mn  Mn1  4  0.2500  0.2500  0.5000  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  O  O3  8  0.1996  0.1264  0.0000  1
  O  O4  4  0.0000  0.3559  0.5000  1
]