data_[Ba1Cu1W2]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3519]
_cell_length_b [3.2641]
_cell_length_c [7.8795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaCuW2]
_chemical_formula_sum '[Ba1 Cu1 W2]'
_cell_volume [86.1731]
_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  0.0092  0.0000  0.4928  1
  Cu  Cu1  1  0.4924  0.5000  0.1784  1
  W  W2  1  0.5181  0.5000  0.8350  1
  W  W3  1  0.9804  0.0000  0.9938  1
]