data_[Ca2La1Nd1Mn4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4806]
_cell_length_b [7.6909]
_cell_length_c [5.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca2LaNdMn4O12]
_chemical_formula_sum '[Ca2 La1 Nd1 Mn4 O12]'
_cell_volume [231.6306]
_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
[
  Ca  Ca0  1  0.0056  0.0000  0.9671  1.0
  Ca  Ca1  1  0.5059  0.5000  0.5340  1.0
  La  La2  1  0.4933  0.0000  0.4725  1.0
  Nd  Nd3  1  0.9928  0.5000  0.0354  1.0
  Mn  Mn4  2  0.4996  0.2508  0.9992  1.0
  Mn  Mn5  2  0.9999  0.2514  0.5013  1.0
  O  O6  2  0.2139  0.2119  0.2140  1.0
  O  O7  2  0.2830  0.2150  0.7166  1.0
  O  O8  2  0.7170  0.2924  0.2828  1.0
  O  O9  2  0.7841  0.2888  0.7844  1.0
  O  O10  1  0.0761  0.5000  0.4818  1.0
  O  O11  1  0.4242  0.5000  0.9841  1.0
  O  O12  1  0.5752  0.0000  0.0123  1.0
  O  O13  1  0.9320  0.0000  0.5161  1.0
]