data_[Ti3Cu1As5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.7310]
_cell_length_b [5.7310]
_cell_length_c [6.1406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ti3CuAs5]
_chemical_formula_sum '[Ti3 Cu1 As5]'
_cell_volume [174.6616]
_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
[
  Ti  Ti0  3  0.0000  0.5000  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  As  As2  4  0.3333  0.6667  0.1939  1
  As  As3  1  0.0000  0.0000  0.5000  1
]