data_[Ba8Hf4Mn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1912]
_cell_length_b [18.9054]
_cell_length_c [13.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfMnSe5]
_chemical_formula_sum '[Ba8 Hf4 Mn4 Se20]'
_cell_volume [1047.5923]
_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  0.1142  0.6866  1.0
  Ba  Ba1  4  0.0000  0.1246  0.3126  1.0
  Hf  Hf2  4  0.0000  0.2071  0.0195  1.0
  Mn  Mn3  4  0.0000  0.4316  0.4415  1.0
  Se  Se4  4  0.0000  0.0649  0.0481  1.0
  Se  Se5  4  0.0000  0.2876  0.6525  1.0
  Se  Se6  4  0.0000  0.3028  0.3779  1.0
  Se  Se7  4  0.0000  0.3454  0.0033  1.0
  Se  Se8  4  0.0000  0.4975  0.2820  1.0
]