data_[Ti4V4Cu4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.0224]
_cell_length_b [7.0493]
_cell_length_c [9.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TiVCuS4]
_chemical_formula_sum '[Ti4 V4 Cu4 S16]'
_cell_volume [492.7030]
_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
[
  Ti  Ti0  4  0.2500  0.2500  0.7500  1.0
  V  V1  4  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  4  0.0000  0.2500  0.1242  1.0
  S  S3  8  0.0000  0.0092  0.7440  1.0
  S  S4  8  0.2368  0.2500  0.5046  1.0
]