data_[Zr2Ti2Si1Ge1]
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
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8067]
_cell_length_b [3.8067]
_cell_length_c [7.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr2Ti2SiGe]
_chemical_formula_sum '[Zr2 Ti2 Si1 Ge1]'
_cell_volume [107.4037]
_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  0.0000  0.0000  0.6455  1
  Zr  Zr1  1  0.5000  0.5000  0.3616  1
  Ti  Ti2  2  0.0000  0.5000  0.9961  1
  Si  Si3  1  0.5000  0.5000  0.7417  1
  Ge  Ge4  1  0.0000  0.0000  0.2589  1
]