data_[Li1Tb2P3Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tb  1.1000  1.7500  0.9815
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0365]
_cell_length_b [4.0365]
_cell_length_c [9.8834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiTb2P3Ir4]
_chemical_formula_sum '[Li1 Tb2 P3 Ir4]'
_cell_volume [161.0354]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.5000  0.5000  0.5000  1.0
  Tb  Tb1  2  0.0000  0.5000  0.7449  1.0
  P  P2  2  0.0000  0.5000  0.1386  1.0
  P  P3  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  2  0.0000  0.5000  0.3681  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
  Ir  Ir6  1  0.5000  0.5000  0.0000  1.0
]