data_[Te2Ir2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1750]
_cell_length_b [6.1506]
_cell_length_c [6.9640]
_cell_angle_alpha [64.5949]
_cell_angle_beta [88.8596]
_cell_angle_gamma [87.0013]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TeIrSe2]
_chemical_formula_sum '[Te2 Ir2 Se4]'
_cell_volume [199.9487]
_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
[
  Te  Te0  1  0.4274  0.1974  0.9858  1.0
  Te  Te1  1  0.5282  0.5174  0.3022  1.0
  Ir  Ir2  1  0.2162  0.8160  0.9954  1.0
  Ir  Ir3  1  0.2208  0.5124  0.6104  1.0
  Se  Se4  1  0.0122  0.4695  0.9653  1.0
  Se  Se5  1  0.0300  0.1331  0.6345  1.0
  Se  Se6  1  0.4025  0.8665  0.6364  1.0
  Se  Se7  1  0.9322  0.7911  0.3025  1.0
]