data_[Al6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.8078]
_cell_length_b [4.1225]
_cell_length_c [7.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlTe]
_chemical_formula_sum '[Al6 Te6]'
_cell_volume [346.4467]
_cell_formula_units_Z [6]
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  4  0.1849  0.3625  0.6086  1
  Al  Al1  2  0.0000  0.7447  0.4914  1
  Te  Te2  4  0.1817  0.1464  0.2464  1
  Te  Te3  2  0.0000  0.1602  0.8005  1
]