data_[Ca4Sc2Mn2O12]
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 [P2_1/c]
_cell_length_a [5.4644]
_cell_length_b [5.6049]
_cell_length_c [9.4698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2ScMnO6]
_chemical_formula_sum '[Ca4 Sc2 Mn2 O12]'
_cell_volume [237.5351]
_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  0.2370  0.0496  0.2501  1.0
  Sc  Sc1  2  0.5000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1469  0.2198  0.9521  1.0
  O  O4  4  0.2379  0.6989  0.9558  1.0
  O  O5  4  0.3273  0.0262  0.7386  1.0
]