data_[Be6Ni6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7775]
_cell_length_b [3.7775]
_cell_length_c [25.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BeNiTe]
_chemical_formula_sum '[Be6 Ni6 Te6]'
_cell_volume [310.8158]
_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  3  0.0000  0.0000  0.1845  1.0
  Be  Be1  3  0.0000  0.0000  0.7964  1.0
  Ni  Ni2  3  0.0000  0.0000  0.5018  1.0
  Ni  Ni3  3  0.0000  0.0000  0.8859  1.0
  Te  Te4  3  0.0000  0.0000  0.4046  1.0
  Te  Te5  3  0.0000  0.0000  0.6037  1.0
]