data_[Zr8Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5608]
_cell_length_b [8.5608]
_cell_length_c [5.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Zr4Te3]
_chemical_formula_sum '[Zr8 Te6]'
_cell_volume [333.1097]
_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
[
  Zr  Zr0  6  0.0490  0.8093  0.7500  1
  Zr  Zr1  2  0.3333  0.6667  0.7500  1
  Te  Te2  6  0.0766  0.6430  0.2500  1
]