data_[Al1Cu1Te2]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1054]
_cell_length_b [4.0984]
_cell_length_c [6.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlCuTe2]
_chemical_formula_sum '[Al1 Cu1 Te2]'
_cell_volume [116.1396]
_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  0.6056  0.0000  0.6248  1.0
  Cu  Cu1  1  0.1527  0.5000  0.6256  1.0
  Te  Te2  1  0.0999  0.0000  0.8724  1.0
  Te  Te3  1  0.6418  0.5000  0.3771  1.0
]