data_[Ba2Cu2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7063]
_cell_length_b [4.1592]
_cell_length_c [8.9559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCuNi]
_chemical_formula_sum '[Ba2 Cu2 Ni2]'
_cell_volume [175.0281]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.2325  0.7500  0.2798  1
  Cu  Cu1  2  0.3686  0.7500  0.9386  1
  Ni  Ni2  2  0.1276  0.2500  0.0065  1
]