data_[Ba8Mn4In4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2904]
_cell_length_b [19.0566]
_cell_length_c [13.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MnInSe5]
_chemical_formula_sum '[Ba8 Mn4 In4 Se20]'
_cell_volume [1077.3200]
_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  0.1197  0.6929  1.0
  Ba  Ba1  4  0.0000  0.1255  0.3215  1.0
  Mn  Mn2  4  0.0000  0.4355  0.4293  1.0
  In  In3  4  0.0000  0.2116  0.0320  1.0
  Se  Se4  4  0.0000  0.0562  0.0191  1.0
  Se  Se5  4  0.0000  0.2922  0.6687  1.0
  Se  Se6  4  0.0000  0.3120  0.3798  1.0
  Se  Se7  4  0.0000  0.3505  0.0080  1.0
  Se  Se8  4  0.0000  0.4997  0.2726  1.0
]