data_[Zr1Ti1Ge2Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7429]
_cell_length_b [3.7429]
_cell_length_c [9.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ZrTi(GeTe)2]
_chemical_formula_sum '[Zr1 Ti1 Ge2 Te2]'
_cell_volume [129.7312]
_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
[
  Zr  Zr0  1  0.5000  0.5000  0.7722  1
  Ti  Ti1  1  0.0000  0.0000  0.2268  1
  Ge  Ge2  2  0.0000  0.5000  0.0082  1
  Te  Te3  1  0.0000  0.0000  0.6337  1
  Te  Te4  1  0.5000  0.5000  0.3509  1
]