data_[Zr2Ti2Si4]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1815]
_cell_length_b [3.7227]
_cell_length_c [6.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTiSi2]
_chemical_formula_sum '[Zr2 Ti2 Si4]'
_cell_volume [131.3694]
_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
[
  Zr  Zr0  2  0.3706  0.7500  0.3217  1
  Ti  Ti1  2  0.1252  0.7500  0.8240  1
  Si  Si2  2  0.1364  0.2500  0.5504  1
  Si  Si3  2  0.3495  0.2500  0.0348  1
]