data_TaV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Ir
_chemical_formula_sum   'Ta1 V2 Ir1'
_cell_volume   60.67
_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
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.8  0.0  0.17  1.0
  V  V3  1  0.8  0.0  0.86  1.0
  Ir  Ir0  1  0.0  0.0  0.02  1.0

data_TaV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Ir
_chemical_formula_sum   'Ta1 V2 Ir1'
_cell_volume   60.67
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.8  0.0  0.17  1.0
  V  V2  1  0.8  0.0  0.86  1.0
  Ir  Ir3  1  0.0  0.0  0.02  1.0

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