data_[Zr2Te8Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.5483]
_cell_length_b [3.8919]
_cell_length_c [18.8726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTe4Ir]
_chemical_formula_sum '[Zr2 Te8 Ir2]'
_cell_volume [921.6822]
_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  2  0.3530  0.2500  0.4997  1
  Te  Te1  2  0.0481  0.2500  0.5715  1
  Te  Te2  2  0.1882  0.2500  0.4002  1
  Te  Te3  2  0.2873  0.7500  0.6026  1
  Te  Te4  2  0.4557  0.7500  0.4037  1
  Ir  Ir5  2  0.1428  0.7500  0.4960  1
]