data_[Zr6Ti2Te8]
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 [Pmn2_1]
_cell_length_a [7.5774]
_cell_length_b [6.9850]
_cell_length_c [7.2831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zr3TiTe4]
_chemical_formula_sum '[Zr6 Ti2 Te8]'
_cell_volume [385.4805]
_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  0.2468  0.4385  0.5683  1.0
  Zr  Zr1  2  0.0000  0.0626  0.5514  1.0
  Ti  Ti2  2  0.0000  0.9318  0.0511  1.0
  Te  Te3  4  0.2488  0.8295  0.7682  1.0
  Te  Te4  2  0.0000  0.3168  0.8610  1.0
  Te  Te5  2  0.0000  0.6823  0.3482  1.0
]