data_[Ba8Mn4Pb4Se20]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3939]
_cell_length_b [19.2446]
_cell_length_c [13.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MnPbSe5]
_chemical_formula_sum '[Ba8 Mn4 Pb4 Se20]'
_cell_volume [1145.1378]
_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  0.1185  0.6923  1.0
  Ba  Ba1  4  0.0000  0.1279  0.3417  1.0
  Mn  Mn2  4  0.0000  0.4518  0.4091  1.0
  Pb  Pb3  4  0.0000  0.2043  0.0495  1.0
  Se  Se4  4  0.0000  0.0297  0.9787  1.0
  Se  Se5  4  0.0000  0.2897  0.6978  1.0
  Se  Se6  4  0.0000  0.3341  0.3778  1.0
  Se  Se7  4  0.0000  0.3511  0.0191  1.0
  Se  Se8  4  0.0000  0.4906  0.7578  1.0
]