data_[Zr4Ti8Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8579]
_cell_length_b [19.9276]
_cell_length_c [4.1401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTi2Te]
_chemical_formula_sum '[Zr4 Ti8 Te4]'
_cell_volume [318.2849]
_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  0.3024  0.2500  1.0
  Ti  Ti1  4  0.0000  0.0563  0.7500  1.0
  Ti  Ti2  4  0.0000  0.4479  0.7500  1.0
  Te  Te3  4  0.0000  0.1582  0.2500  1.0
]