data_CaNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ir
_chemical_formula_sum   'Ca1 Nb2 Ir1'
_cell_volume   81.57
_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
  Ca  Ca0  1  0.0  0.0  0.64  1.0
  Nb  Nb2  1  0.0  0.0  0.35  1.0
  Nb  Nb3  1  0.54  0.54  0.77  1.0
  Ir  Ir1  1  0.54  0.54  0.81  1.0

data_CaNb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Ir
_chemical_formula_sum   'Ca2 Nb4 Ir2'
_cell_volume   163.13
_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
  Ca  Ca0  2  0.0  0.0  0.64  1.0
  Nb  Nb1  2  0.0  0.0  0.35  1.0
  Nb  Nb2  2  0.04  0.5  0.77  1.0
  Ir  Ir3  2  0.04  0.5  0.81  1.0

Ca Nb Nb Ir
Ca Nb Nb Ir 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 o o o 1 1 + o o 1 1 o + o 2 3 o o o 