data_[Ca6Sc2Mn6O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [C2/m]
_cell_length_a [10.9409]
_cell_length_b [6.5360]
_cell_length_c [6.6186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3ScMn3O8]
_chemical_formula_sum '[Ca6 Sc2 Mn6 O16]'
_cell_volume [388.8657]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  Mn  Mn3  4  0.2500  0.2500  0.5000  1.0
  Mn  Mn4  2  0.0000  0.5000  0.5000  1.0
  O  O5  8  0.0153  0.2322  0.2895  1.0
  O  O6  4  0.2342  0.0000  0.7193  1.0
  O  O7  4  0.2438  0.5000  0.7400  1.0
]