data_[Be12Te12]
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 [P1]
_cell_length_a [6.2294]
_cell_length_b [19.7867]
_cell_length_c [19.7867]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeTe]
_chemical_formula_sum '[Be12 Te12]'
_cell_volume [2112.1495]
_cell_formula_units_Z [12]
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  1  0.0099  0.9670  0.3932  1
  Be  Be1  1  0.0741  0.8287  0.4972  1
  Be  Be2  1  0.1391  0.1766  0.5367  1
  Be  Be3  1  0.1654  0.1628  0.6643  1
  Be  Be4  1  0.2524  0.9329  0.5890  1
  Be  Be5  1  0.3162  0.0037  0.3601  1
  Be  Be6  1  0.5895  0.1453  0.6432  1
  Be  Be7  1  0.6100  0.8292  0.3938  1
  Be  Be8  1  0.6613  0.8263  0.5231  1
  Be  Be9  1  0.7096  0.9951  0.3272  1
  Be  Be10  1  0.9747  0.0754  0.3984  1
  Be  Be11  1  0.9918  0.0580  0.6498  1
  Te  Te12  1  0.0938  0.2021  0.4341  1
  Te  Te13  1  0.2905  0.9029  0.4440  1
  Te  Te14  1  0.3447  0.8070  0.5737  1
  Te  Te15  1  0.3786  0.0611  0.6802  1
  Te  Te16  1  0.3808  0.2470  0.6416  1
  Te  Te17  1  0.4885  0.8959  0.2361  1
  Te  Te18  1  0.5489  0.1164  0.4072  1
  Te  Te19  1  0.8129  0.8435  0.3013  1
  Te  Te20  1  0.8219  0.7341  0.4054  1
  Te  Te21  1  0.8558  0.1848  0.7451  1
  Te  Te22  1  0.8657  0.9306  0.6218  1
  Te  Te23  1  0.8992  0.0735  0.5336  1
]