data_[Ti3Ni3As4Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2742]
_cell_length_b [3.7211]
_cell_length_c [7.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti3Ni3As4Pd]
_chemical_formula_sum '[Ti3 Ni3 As4 Pd1]'
_cell_volume [168.9426]
_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  1  0.4604  0.0000  0.3129  1
  Ti  Ti1  1  0.5333  0.5000  0.6898  1
  Ti  Ti2  1  0.9734  0.0000  0.1882  1
  Ni  Ni3  1  0.1569  0.5000  0.4383  1
  Ni  Ni4  1  0.3750  0.0000  0.9423  1
  Ni  Ni5  1  0.6254  0.5000  0.0570  1
  As  As6  1  0.2447  0.5000  0.1108  1
  As  As7  1  0.2548  0.0000  0.6296  1
  As  As8  1  0.7501  0.5000  0.3633  1
  As  As9  1  0.7627  0.0000  0.8945  1
  Pd  Pd10  1  0.8610  0.0000  0.5707  1
]