data_VCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   125.63
_cell_angle_beta   125.63
_cell_angle_gamma   80.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCd2Ir
_chemical_formula_sum   'V1 Cd2 Ir1'
_cell_volume   67.27
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.16  0.0  0.8  1.0
  Cd  Cd1  1  0.0  0.0  0.61  1.0
  Ir  Ir2  1  0.0  0.16  0.8  1.0

data_VCd2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   4.73
_cell_angle_alpha   117.19
_cell_angle_beta   117.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCd2Ir
_chemical_formula_sum   'V1 Cd2 Ir1'
_cell_volume   67.27
_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
  V  V0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.61  0.61  0.61  1.0
  Cd  Cd2  1  0.8  0.64  0.64  1.0
  Ir  Ir3  1  0.64  0.8  0.64  1.0

V Cd Cd Ir
V Cd Cd Ir 0 3 o o - 0 1 o o - 1 2 o o o 2 3 o o o 