data_[Zr4Ti12Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7665]
_cell_length_b [3.4770]
_cell_length_c [11.8028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrTi3Se]
_chemical_formula_sum '[Zr4 Ti12 Se4]'
_cell_volume [359.7582]
_cell_formula_units_Z [4]
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  4  0.1588  0.2500  0.0032  1.0
  Ti  Ti1  4  0.0622  0.2500  0.4145  1.0
  Ti  Ti2  4  0.0779  0.7500  0.2211  1.0
  Ti  Ti3  4  0.1715  0.7500  0.7925  1.0
  Se  Se4  4  0.1510  0.2500  0.6282  1.0
]