data_[Be6Nb6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5174]
_cell_length_b [3.5174]
_cell_length_c [33.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BeNbTe]
_chemical_formula_sum '[Be6 Nb6 Te6]'
_cell_volume [363.8664]
_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  6  0.0000  0.0000  0.1643  1.0
  Nb  Nb1  6  0.0000  0.0000  0.4515  1.0
  Te  Te2  6  0.0000  0.0000  0.2727  1.0
]