data_[Ta12Ni20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.8573]
_cell_length_b [13.4008]
_cell_length_c [6.8502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3Ni5]
_chemical_formula_sum '[Ta12 Ni20]'
_cell_volume [436.8769]
_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
[
  Ta  Ta0  4  0.0318  0.3334  0.5225  1
  Ta  Ta1  4  0.4044  0.2148  0.9216  1
  Ta  Ta2  2  0.2742  0.5000  0.2454  1
  Ta  Ta3  2  0.3291  0.0000  0.8462  1
  Ni  Ni4  4  0.0589  0.1480  0.6190  1
  Ni  Ni5  4  0.2653  0.0983  0.1828  1
  Ni  Ni6  4  0.3355  0.3031  0.2505  1
  Ni  Ni7  4  0.3376  0.4039  0.9161  1
  Ni  Ni8  2  0.2584  0.0000  0.4754  1
  Ni  Ni9  2  0.2794  0.5000  0.6162  1
]