data_NaCa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   132.99
_cell_angle_beta   132.99
_cell_angle_gamma   68.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ir
_chemical_formula_sum   'Na1 Ca2 Ir1'
_cell_volume   95.62
_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  0.0  1.0
  Ca  Ca0  1  0.26  0.0  0.34  1.0
  Ca  Ca1  1  0.0  0.0  0.68  1.0
  Ir  Ir2  1  0.0  0.26  0.34  1.0

data_NaCa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.67
_cell_angle_alpha   113.51
_cell_angle_beta   113.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ir
_chemical_formula_sum   'Na1 Ca2 Ir1'
_cell_volume   95.62
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.34  0.08  0.08  1.0
  Ca  Ca2  1  0.68  0.68  0.68  1.0
  Ir  Ir3  1  0.08  0.34  0.08  1.0

Na Ca Ca Ir
Na Ca Ca Ir 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 