data_[Sc4Mn4O12]
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 [P2_1/c]
_cell_length_a [5.1167]
_cell_length_b [5.4225]
_cell_length_c [9.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScMnO3]
_chemical_formula_sum '[Sc4 Mn4 O12]'
_cell_volume [218.7350]
_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
[
  Sc  Sc0  4  0.2056  0.0706  0.7304  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.5000  0.0000  0.5000  1.0
  O  O3  4  0.1283  0.1874  0.4471  1.0
  O  O4  4  0.1953  0.6813  0.4002  1.0
  O  O5  4  0.4252  0.0776  0.2731  1.0
]