data_Ti2V2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   145.93
_cell_angle_beta   145.93
_cell_angle_gamma   48.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2V2Ir
_chemical_formula_sum   'Ti2 V2 Ir1'
_cell_volume   78.67
_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
  Ti  Ti1  1  0.0  0.85  0.87  1.0
  Ti  Ti2  1  0.85  0.0  0.87  1.0
  V  V3  1  0.0  0.0  0.7  1.0
  V  V4  1  0.0  0.0  0.79  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Ti2V2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   114.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2V2Ir
_chemical_formula_sum   'Ti4 V4 Ir2'
_cell_volume   157.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  4  0.45  0.42  0.02  1.0
  V  V1  2  0.2  0.5  0.7  1.0
  V  V2  2  0.29  0.5  0.79  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Ti Ti V V Ir