data_[Be6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9656]
_cell_length_b [3.9656]
_cell_length_c [24.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BeTe]
_chemical_formula_sum '[Be6 Te6]'
_cell_volume [337.5010]
_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
[
  Be  Be0  2  0.0000  0.0000  0.1968  1
  Be  Be1  2  0.3333  0.6667  0.1323  1
  Be  Be2  2  0.3333  0.6667  0.5323  1
  Te  Te3  2  0.0000  0.0000  0.0952  1
  Te  Te4  2  0.3333  0.6667  0.2339  1
  Te  Te5  2  0.3333  0.6667  0.4307  1
]