data_Ca2NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   148.18
_cell_angle_beta   136.41
_cell_angle_gamma   54.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIr
_chemical_formula_sum   'Ca2 Nb1 Ir1'
_cell_volume   88.02
_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  0.32  0.26  1.0
  Ca  Ca1  1  0.71  0.0  0.28  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.54  1.0

data_Ca2NbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.64
_cell_length_c   6.25
_cell_angle_alpha   111.8
_cell_angle_beta   105.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIr
_chemical_formula_sum   'Ca2 Nb1 Ir1'
_cell_volume   88.02
_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  0.43  0.72  0.43  1.0
  Ca  Ca1  1  0.74  0.06  0.06  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.46  0.46  0.46  1.0

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