data_[Zr2Cu1Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3382]
_cell_length_b [4.1233]
_cell_length_c [5.1846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr2CuNi]
_chemical_formula_sum '[Zr2 Cu1 Ni1]'
_cell_volume [68.9149]
_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  1  0.2580  0.5000  0.6619  1.0
  Zr  Zr1  1  0.9949  0.0000  0.0893  1.0
  Cu  Cu2  1  0.6941  0.0000  0.5282  1.0
  Ni  Ni3  1  0.5530  0.5000  0.2206  1.0
]