data_[Ba4Zr6S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0096]
_cell_length_b [7.7329]
_cell_length_c [6.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Zr3S8]
_chemical_formula_sum '[Ba4 Zr6 S16]'
_cell_volume [731.5976]
_cell_formula_units_Z [2]
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  0.2363  0.5000  0.6722  1.0
  Zr  Zr1  4  0.0000  0.2617  0.0000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.1003  0.2293  0.3919  1.0
  S  S4  4  0.0985  0.0000  0.8974  1.0
  S  S5  4  0.1085  0.5000  0.9645  1.0
]