data_Na2CaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaIr
_chemical_formula_sum   'Na2 Ca1 Ir1'
_cell_volume   93.32
_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  Na2  1  0.4  0.35  0.57  1.0
  Na  Na3  1  0.4  0.65  0.57  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.8  0.0  0.0  1.0

data_Na2CaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.61
_cell_length_c   6.0
_cell_angle_alpha   117.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaIr
_chemical_formula_sum   'Na2 Ca1 Ir1'
_cell_volume   93.32
_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  0.57  0.35  0.75  1.0
  Na  Na1  1  0.57  0.65  0.05  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.8  1.0

Na Na Ca Ir