data_[Al1Cu1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2391]
_cell_length_b [3.4751]
_cell_length_c [7.8555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [AlCuS6]
_chemical_formula_sum '[Al1 Cu1 S6]'
_cell_volume [175.3924]
_cell_formula_units_Z [1]
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
[
  Al  Al0  1  0.5000  0.5000  0.0000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.1389  0.5000  0.9087  1
  S  S3  2  0.3879  0.0000  0.7499  1
  S  S4  2  0.3951  0.0000  0.3523  1
]