data_[Ba1Ni2W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3607]
_cell_length_b [3.9144]
_cell_length_c [6.5583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaNi2W]
_chemical_formula_sum '[Ba1 Ni2 W1]'
_cell_volume [85.4501]
_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  1  0.2857  0.5000  0.7850  1
  Ni  Ni1  1  0.8772  0.0000  0.0747  1
  Ni  Ni2  1  0.8884  0.5000  0.3127  1
  W  W3  1  0.4486  0.0000  0.3276  1
]