data_[Ta1Ti1Ge2Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7280]
_cell_length_b [3.7280]
_cell_length_c [8.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaTi(GeSb)2]
_chemical_formula_sum '[Ta1 Ti1 Ge2 Sb2]'
_cell_volume [114.6175]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.7546  1
  Ti  Ti1  1  0.5000  0.5000  0.2473  1
  Ge  Ge2  2  0.0000  0.5000  0.0034  1
  Sb  Sb3  1  0.0000  0.0000  0.3812  1
  Sb  Sb4  1  0.5000  0.5000  0.6101  1
]