data_[Ba8Zr4Mn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  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 [4.2135]
_cell_length_b [18.8811]
_cell_length_c [13.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrMnSe5]
_chemical_formula_sum '[Ba8 Zr4 Mn4 Se20]'
_cell_volume [1051.0939]
_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  0.1141  0.6865  1.0
  Ba  Ba1  4  0.0000  0.1245  0.3134  1.0
  Zr  Zr2  4  0.0000  0.2064  0.0191  1.0
  Mn  Mn3  4  0.0000  0.4317  0.4421  1.0
  Se  Se4  4  0.0000  0.0622  0.0477  1.0
  Se  Se5  4  0.0000  0.2885  0.6537  1.0
  Se  Se6  4  0.0000  0.3040  0.3754  1.0
  Se  Se7  4  0.0000  0.3462  0.0036  1.0
  Se  Se8  4  0.0000  0.4975  0.2825  1.0
]