data_[Ba8Sc4Mn4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4757]
_cell_length_b [19.9801]
_cell_length_c [14.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScMnTe5]
_chemical_formula_sum '[Ba8 Sc4 Mn4 Te20]'
_cell_volume [1260.3236]
_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  0.1208  0.3290  1.0
  Ba  Ba1  4  0.0000  0.1292  0.6946  1.0
  Sc  Sc2  4  0.0000  0.1979  0.0275  1.0
  Mn  Mn3  4  0.0000  0.4343  0.4274  1.0
  Te  Te4  4  0.0000  0.0451  0.0261  1.0
  Te  Te5  4  0.0000  0.3046  0.6637  1.0
  Te  Te6  4  0.0000  0.3055  0.3805  1.0
  Te  Te7  4  0.0000  0.3410  0.0109  1.0
  Te  Te8  4  0.0000  0.4954  0.2643  1.0
]