data_[Ta2Ir2W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5222]
_cell_length_b [2.7794]
_cell_length_c [4.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaIrW2]
_chemical_formula_sum '[Ta2 Ir2 W4]'
_cell_volume [130.6773]
_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
[
  Ta  Ta0  2  0.2616  0.5000  0.2726  1
  Ir  Ir1  2  0.0059  0.5000  0.4852  1
  W  W2  2  0.2380  0.0000  0.7601  1
  W  W3  2  0.4945  0.5000  0.9821  1
]