data_[Zr18Te6]
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 [C2/m]
_cell_length_a [10.0009]
_cell_length_b [5.6679]
_cell_length_c [9.9996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Te]
_chemical_formula_sum '[Zr18 Te6]'
_cell_volume [564.8540]
_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
[
  Zr  Zr0  8  0.0805  0.2561  0.7637  1
  Zr  Zr1  4  0.1603  0.5000  0.4254  1
  Zr  Zr2  4  0.1678  0.5000  0.0548  1
  Zr  Zr3  2  0.0000  0.0000  0.5000  1
  Te  Te4  4  0.1863  0.0000  0.3086  1
  Te  Te5  2  0.0000  0.0000  0.0000  1
]