data_[Zr4Ti2Te8]
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 [C2/m]
_cell_length_a [15.1106]
_cell_length_b [3.8881]
_cell_length_c [7.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2TiTe4]
_chemical_formula_sum '[Zr4 Ti2 Te8]'
_cell_volume [370.7580]
_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  4  0.2496  0.5000  0.7096  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Te  Te2  4  0.1036  0.0000  0.4406  1.0
  Te  Te3  4  0.1266  0.5000  0.9550  1.0
]