data_[Ba8U4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  U  1.3800  1.7500  0.9913
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1777]
_cell_length_b [17.9648]
_cell_length_c [12.9723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2UMnS5]
_chemical_formula_sum '[Ba8 U4 Mn4 S20]'
_cell_volume [973.5997]
_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  0.1118  0.6873  1
  Ba  Ba1  4  0.0000  0.1256  0.3231  1
  U  U2  4  0.0000  0.2021  0.0223  1
  Mn  Mn3  4  0.0000  0.4426  0.4356  1
  S  S4  4  0.0000  0.0514  0.0302  1
  S  S5  4  0.0000  0.2926  0.6590  1
  S  S6  4  0.0000  0.3120  0.3806  1
  S  S7  4  0.0000  0.3487  0.0080  1
  S  S8  4  0.0000  0.4986  0.7778  1
]