data_[Ti6As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6327]
_cell_length_b [4.4344]
_cell_length_c [18.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3(AsSe)2]
_chemical_formula_sum '[Ti6 As4 Se4]'
_cell_volume [1026.0561]
_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
[
  Ti  Ti0  2  0.0572  0.5000  0.4850  1
  Ti  Ti1  2  0.2579  0.0000  0.5174  1
  Ti  Ti2  2  0.4066  0.5000  0.5003  1
  As  As3  2  0.2211  0.5000  0.5701  1
  As  As4  2  0.4373  0.0000  0.5898  1
  Se  Se5  2  0.0951  0.0000  0.4287  1
  Se  Se6  2  0.3772  0.0000  0.4087  1
]