data_[Zr3In2Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4844]
_cell_length_b [4.4844]
_cell_length_c [8.5626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr3(InNi2)2]
_chemical_formula_sum '[Zr3 In2 Ni4]'
_cell_volume [149.1232]
_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
[
  Zr  Zr0  2  0.3333  0.6667  0.4113  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  In  In2  2  0.3333  0.6667  0.7816  1.0
  Ni  Ni3  2  0.0000  0.0000  0.3467  1.0
  Ni  Ni4  2  0.3333  0.6667  0.0863  1.0
]