data_[Nd4Mn1Ni3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4354]
_cell_length_b [5.5620]
_cell_length_c [7.7237]
_cell_angle_alpha [90.1912]
_cell_angle_beta [90.0654]
_cell_angle_gamma [90.1334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd4Mn(NiO4)3]
_chemical_formula_sum '[Nd4 Mn1 Ni3 O12]'
_cell_volume [233.4996]
_cell_formula_units_Z [1]
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
[
  Nd  Nd0  2  0.0113  0.9463  0.7479  1.0
  Nd  Nd1  2  0.4873  0.4497  0.7473  1.0
  Mn  Mn2  1  0.5000  0.0000  0.0000  1.0
  Ni  Ni3  1  0.0000  0.5000  0.0000  1.0
  Ni  Ni4  1  0.0000  0.5000  0.5000  1.0
  Ni  Ni5  1  0.5000  0.0000  0.5000  1.0
  O  O6  2  0.0834  0.4813  0.2550  1.0
  O  O7  2  0.2049  0.2143  0.5446  1.0
  O  O8  2  0.2164  0.2006  0.9571  1.0
  O  O9  2  0.2850  0.7055  0.5438  1.0
  O  O10  2  0.3003  0.7165  0.9548  1.0
  O  O11  2  0.4186  0.9811  0.2428  1.0
]