data_[Te4As4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.2436]
_cell_length_b [6.2546]
_cell_length_c [6.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [TeAsIr]
_chemical_formula_sum '[Te4 As4 Ir4]'
_cell_volume [243.8458]
_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
[
  Te  Te0  4  0.1188  0.1354  0.8792  1.0
  As  As1  4  0.1261  0.6193  0.6246  1.0
  Ir  Ir2  4  0.0111  0.7353  0.9940  1.0
]