data_[Zr3Ti1Se8]
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 [Pm]
_cell_length_a [6.3356]
_cell_length_b [7.3221]
_cell_length_c [18.4612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr3TiSe8]
_chemical_formula_sum '[Zr3 Ti1 Se8]'
_cell_volume [856.4028]
_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  2  0.5002  0.2525  0.5006  1
  Zr  Zr1  1  0.9966  0.0000  0.4922  1
  Ti  Ti2  1  0.9997  0.5000  0.5070  1
  Se  Se3  2  0.1573  0.2551  0.5898  1
  Se  Se4  2  0.1624  0.2643  0.4098  1
  Se  Se5  1  0.6567  0.0000  0.4053  1
  Se  Se6  1  0.6676  0.0000  0.5908  1
  Se  Se7  1  0.6760  0.5000  0.5928  1
  Se  Se8  1  0.6863  0.5000  0.4120  1
]