data_[Al2V2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.9467]
_cell_length_b [3.5957]
_cell_length_c [18.5751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlVTe3]
_chemical_formula_sum '[Al2 V2 Te6]'
_cell_volume [931.5029]
_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
[
  Al  Al0  2  0.1469  0.0000  0.5135  1
  V  V1  2  0.4661  0.5000  0.5006  1
  Te  Te2  2  0.0436  0.5000  0.6032  1
  Te  Te3  2  0.0608  0.5000  0.4107  1
  Te  Te4  2  0.3256  0.0000  0.4720  1
]