data_[Ba8Mn4Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3486]
_cell_length_b [18.7956]
_cell_length_c [13.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MnSbSe5]
_chemical_formula_sum '[Ba8 Mn4 Sb4 Se20]'
_cell_volume [1092.9640]
_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  0.1167  0.6941  1
  Ba  Ba1  4  0.0000  0.1287  0.3337  1
  Mn  Mn2  4  0.0000  0.4493  0.4231  1
  Sb  Sb3  4  0.0000  0.2025  0.0352  1
  Se  Se4  4  0.0000  0.0245  0.0008  1
  Se  Se5  4  0.0000  0.2919  0.6761  1
  Se  Se6  4  0.0000  0.3203  0.3822  1
  Se  Se7  4  0.0000  0.3427  0.0154  1
  Se  Se8  4  0.0000  0.4934  0.7634  1
]