data_[Ba8Sm4Ni4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5895]
_cell_length_b [15.3071]
_cell_length_c [11.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmNiO5]
_chemical_formula_sum '[Ba8 Sm4 Ni4 O20]'
_cell_volume [623.9403]
_cell_formula_units_Z [4]
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  4  0.0000  0.1117  0.6778  1.0
  Ba  Ba1  4  0.0000  0.1361  0.3346  1.0
  Sm  Sm2  4  0.0000  0.1964  0.0333  1.0
  Ni  Ni3  4  0.0000  0.4545  0.4287  1.0
  O  O4  4  0.0000  0.0325  0.9979  1.0
  O  O5  4  0.0000  0.2956  0.6628  1.0
  O  O6  4  0.0000  0.3313  0.3934  1.0
  O  O7  4  0.0000  0.3398  0.0099  1.0
  O  O8  4  0.0000  0.4944  0.7855  1.0
]