data_[Te2P4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0586]
_cell_length_b [3.6173]
_cell_length_c [6.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TeP2Ir]
_chemical_formula_sum '[Te2 P4 Ir2]'
_cell_volume [158.6044]
_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  2  0.4907  0.0000  0.5221  1
  P  P1  2  0.3246  0.5000  0.2361  1
  P  P2  2  0.4412  0.5000  0.9390  1
  Ir  Ir3  2  0.2435  0.0000  0.8028  1
]