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/m]
_cell_length_a [15.3555]
_cell_length_b [3.9814]
_cell_length_c [11.1278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Te3]
_chemical_formula_sum '[Zr8 Te12]'
_cell_volume [567.2813]
_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  0.1480  0.5000  0.8595  1.0
  Zr  Zr1  4  0.2488  0.5000  0.6350  1.0
  Te  Te2  4  0.0964  0.5000  0.3220  1.0
  Te  Te3  4  0.1169  0.0000  0.6486  1.0
  Te  Te4  4  0.1331  0.0000  0.0401  1.0
]