data_[Ba8Zr4Be4S20]
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
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9544]
_cell_length_b [17.6180]
_cell_length_c [12.9702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrBeS5]
_chemical_formula_sum '[Ba8 Zr4 Be4 S20]'
_cell_volume [903.6053]
_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  0.1203  0.6921  1.0
  Ba  Ba1  4  0.0000  0.1214  0.3331  1.0
  Zr  Zr2  4  0.0000  0.1946  0.0249  1.0
  Be  Be3  4  0.0000  0.4339  0.4227  1.0
  S  S4  4  0.0000  0.0496  0.0080  1.0
  S  S5  4  0.0000  0.3038  0.6567  1.0
  S  S6  4  0.0000  0.3121  0.3863  1.0
  S  S7  4  0.0000  0.3372  0.0129  1.0
  S  S8  4  0.0000  0.4935  0.2872  1.0
]