data_[Ba2P2W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9563]
_cell_length_b [11.1436]
_cell_length_c [2.8400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaPW2]
_chemical_formula_sum '[Ba2 P2 W4]'
_cell_volume [166.0137]
_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  0.0000  0.5000  0.0000  1
  P  P1  2  0.0000  0.0000  0.0000  1
  W  W2  4  0.2500  0.2500  0.0000  1
]