data_[Ca2Nd2Ti2Mn2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  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 [Pc]
_cell_length_a [5.5124]
_cell_length_b [5.6731]
_cell_length_c [9.3406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaNdTiMnO6]
_chemical_formula_sum '[Ca2 Nd2 Ti2 Mn2 O12]'
_cell_volume [237.6996]
_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  2  0.2380  0.2989  0.7500  1.0
  Nd  Nd1  2  0.7635  0.1971  0.2502  1.0
  Ti  Ti2  2  0.0007  0.2559  0.9991  1.0
  Mn  Mn3  2  0.5019  0.2524  0.5005  1.0
  O  O4  2  0.1547  0.4649  0.4533  1.0
  O  O5  2  0.2329  0.0512  0.9533  1.0
  O  O6  2  0.3421  0.2756  0.2541  1.0
  O  O7  2  0.6578  0.2265  0.7459  1.0
  O  O8  2  0.7658  0.4482  0.0473  1.0
  O  O9  2  0.8428  0.0328  0.5462  1.0
]