data_Ba2VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   45.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VIr
_chemical_formula_sum   'Ba2 V1 Ir1'
_cell_volume   129.27
_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  0.98  0.0  0.27  1.0
  Ba  Ba1  1  0.0  0.0  0.28  1.0
  V  V3  1  0.0  0.0  0.21  1.0
  Ir  Ir2  1  0.98  0.0  0.47  1.0

data_Ba2VIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.23
_cell_length_c   6.77
_cell_angle_alpha   112.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VIr
_chemical_formula_sum   'Ba2 V1 Ir1'
_cell_volume   129.27
_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  0.0  0.28  0.28  1.0
  Ba  Ba1  1  0.02  0.27  0.27  1.0
  V  V2  1  0.0  0.21  0.21  1.0
  Ir  Ir3  1  0.02  0.47  0.47  1.0

Ba Ba V Ir
Ba Ba V Ir 0 1 + o o 0 2 + o o 0 3 o o o 1 2 o o o 1 3 - o o 