data_[Zr8Te12]
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/c]
_cell_length_a [7.2128]
_cell_length_b [12.1218]
_cell_length_c [6.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Te3]
_chemical_formula_sum '[Zr8 Te12]'
_cell_volume [570.3118]
_cell_formula_units_Z [4]
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  4  0.0000  0.0751  0.7500  1.0
  Zr  Zr1  4  0.0000  0.2362  0.2500  1.0
  Te  Te2  8  0.2254  0.4228  0.4956  1.0
  Te  Te3  4  0.2500  0.2500  0.0000  1.0
]