data_[Zr12Al4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8437]
_cell_length_b [7.2869]
_cell_length_c [10.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6Al2S]
_chemical_formula_sum '[Zr12 Al4 S2]'
_cell_volume [380.9626]
_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
[
  Zr  Zr0  4  0.1062  0.5250  0.7246  1.0
  Zr  Zr1  4  0.1839  0.1783  0.5478  1.0
  Zr  Zr2  4  0.4066  0.6779  0.5503  1.0
  Al  Al3  4  0.3314  0.6176  0.2517  1.0
  S  S4  2  0.5000  0.0000  0.5000  1.0
]