data_Ba2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   146.33
_cell_angle_beta   133.15
_cell_angle_gamma   58.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2IrW
_chemical_formula_sum   'Ba2 Ir1 W1'
_cell_volume   130.21
_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  0.99  0.0  0.15  1.0
  Ba  Ba1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.99  0.0  0.19  1.0
  W  W3  1  0.0  0.0  0.87  1.0

data_Ba2IrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   5.47
_cell_length_c   6.87
_cell_angle_alpha   113.43
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2IrW
_chemical_formula_sum   'Ba2 Ir1 W1'
_cell_volume   130.21
_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  0.25  0.25  0.25  1.0
  Ba  Ba1  1  0.84  0.85  0.84  1.0
  Ir  Ir2  1  0.8  0.81  0.8  1.0
  W  W3  1  0.13  0.13  0.13  1.0

Ba Ba Ir W