data_[Ba8Zr4Mn4S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0448]
_cell_length_b [18.0448]
_cell_length_c [12.7612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrMnS5]
_chemical_formula_sum '[Ba8 Zr4 Mn4 S20]'
_cell_volume [931.4033]
_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  0.1122  0.6853  1.0
  Ba  Ba1  4  0.0000  0.1259  0.3122  1.0
  Zr  Zr2  4  0.0000  0.2075  0.0183  1.0
  Mn  Mn3  4  0.0000  0.4341  0.4440  1.0
  S  S4  4  0.0000  0.0633  0.0457  1.0
  S  S5  4  0.0000  0.2878  0.6501  1.0
  S  S6  4  0.0000  0.3063  0.3787  1.0
  S  S7  4  0.0000  0.3457  0.0029  1.0
  S  S8  4  0.0000  0.4976  0.2867  1.0
]