data_[Ba1La3Mn4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5899]
_cell_length_b [5.6652]
_cell_length_c [7.8948]
_cell_angle_alpha [89.8533]
_cell_angle_beta [89.4029]
_cell_angle_gamma [89.7006]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaLa3Mn4O12]
_chemical_formula_sum '[Ba1 La3 Mn4 O12]'
_cell_volume [249.9936]
_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
[
  Ba  Ba0  1  0.4976  0.0009  0.7493  1.0
  La  La1  1  0.0046  0.4958  0.2512  1.0
  La  La2  1  0.5018  0.0021  0.2483  1.0
  La  La3  1  0.9978  0.4985  0.7515  1.0
  Mn  Mn4  1  0.4999  0.4967  0.0008  1.0
  Mn  Mn5  1  0.5008  0.5021  0.4995  1.0
  Mn  Mn6  1  0.9993  0.9998  0.0033  1.0
  Mn  Mn7  1  0.9995  0.0001  0.4975  1.0
  O  O8  1  0.0006  0.9259  0.7613  1.0
  O  O9  1  0.0029  0.0665  0.2407  1.0
  O  O10  1  0.2010  0.2759  0.9718  1.0
  O  O11  1  0.2338  0.7100  0.4689  1.0
  O  O12  1  0.2532  0.2196  0.5097  1.0
  O  O13  1  0.2675  0.7846  0.0445  1.0
  O  O14  1  0.4978  0.4363  0.2394  1.0
  O  O15  1  0.4983  0.5327  0.7606  1.0
  O  O16  1  0.7368  0.7909  0.4577  1.0
  O  O17  1  0.7407  0.2208  0.9836  1.0
  O  O18  1  0.7780  0.3060  0.5200  1.0
  O  O19  1  0.7879  0.7349  0.0402  1.0
]