data_Ca2NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIr
_chemical_formula_sum   'Ca2 Nb1 Ir1'
_cell_volume   84.83
_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  0.4  0.47  0.53  1.0
  Ca  Ca1  1  0.4  0.53  0.53  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.8  0.0  0.0  1.0

data_Ca2NbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.6
_cell_length_c   5.68
_cell_angle_alpha   119.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIr
_chemical_formula_sum   'Ca2 Nb1 Ir1'
_cell_volume   84.83
_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  0.53  0.47  0.87  1.0
  Ca  Ca1  1  0.53  0.53  0.93  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.8  1.0

Ca Ca Nb Ir