data_[Ba2Cu1Ni1Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5197]
_cell_length_b [4.5197]
_cell_length_c [9.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba2CuNiSb2]
_chemical_formula_sum '[Ba2 Cu1 Ni1 Sb2]'
_cell_volume [173.2599]
_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
[
  Ba  Ba0  2  0.3333  0.6667  0.2522  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  1  0.6667  0.3333  0.5000  1
  Sb  Sb3  1  0.0000  0.0000  0.5000  1
  Sb  Sb4  1  0.6667  0.3333  0.0000  1
]