data_Nb2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoIr
_chemical_formula_sum   'Nb2 Co1 Ir1'
_cell_volume   60.19
_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
  Nb  Nb2  1  0.42  0.42  0.69  1.0
  Nb  Nb3  1  0.42  0.42  0.78  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.74  1.0

data_Nb2CoIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2CoIr
_chemical_formula_sum   'Nb4 Co2 Ir2'
_cell_volume   120.37
_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
  Nb  Nb0  2  0.42  0.0  0.69  1.0
  Nb  Nb1  2  0.42  0.0  0.78  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.74  1.0

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