data_[Ba8Sm4Mn4O20]
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
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6899]
_cell_length_b [14.6343]
_cell_length_c [12.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmMnO5]
_chemical_formula_sum '[Ba8 Sm4 Mn4 O20]'
_cell_volume [656.2327]
_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  0.0904  0.6566  1.0
  Ba  Ba1  4  0.0000  0.1438  0.3393  1.0
  Sm  Sm2  4  0.0000  0.2053  0.0506  1.0
  Mn  Mn3  4  0.0000  0.4444  0.4151  1.0
  O  O4  4  0.0000  0.0426  0.9672  1.0
  O  O5  4  0.0000  0.2779  0.6724  1.0
  O  O6  4  0.0000  0.3146  0.4294  1.0
  O  O7  4  0.0000  0.3529  0.0122  1.0
  O  O8  4  0.0000  0.4901  0.7810  1.0
]