data_NaCa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   154.28
_cell_angle_beta   142.85
_cell_angle_gamma   45.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ir
_chemical_formula_sum   'Na1 Ca2 Ir1'
_cell_volume   118.35
_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
  Na  Na3  1  0.0  0.0  0.48  1.0
  Ca  Ca0  1  0.71  0.0  0.11  1.0
  Ca  Ca1  1  0.0  0.0  0.7  1.0
  Ir  Ir2  1  0.71  0.0  0.94  1.0

data_NaCa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.89
_cell_length_c   7.68
_cell_angle_alpha   108.57
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ir
_chemical_formula_sum   'Na1 Ca2 Ir1'
_cell_volume   118.35
_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
  Na  Na0  1  0.0  0.48  0.48  1.0
  Ca  Ca1  1  0.0  0.11  0.4  1.0
  Ca  Ca2  1  0.0  0.7  0.7  1.0
  Ir  Ir3  1  0.0  0.94  0.23  1.0

Na Ca Ca Ir