data_Na2LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   123.8
_cell_angle_beta   117.75
_cell_angle_gamma   88.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaIr
_chemical_formula_sum   'Na2 La1 Ir1'
_cell_volume   95.25
_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  0.43  0.0  0.01  1.0
  Na  Na3  1  0.0  0.0  0.51  1.0
  La  La1  1  0.0  0.0  0.96  1.0
  Ir  Ir0  1  0.43  0.0  0.57  1.0

data_Na2LaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   62.25
_cell_angle_beta   61.9
_cell_angle_gamma   61.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaIr
_chemical_formula_sum   'Na2 La1 Ir1'
_cell_volume   95.25
_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  0.51  1.0
  Na  Na1  1  0.0  0.57  0.01  1.0
  La  La2  1  0.0  -0.0  0.96  1.0
  Ir  Ir3  1  0.0  0.57  0.57  1.0

Na Na La Ir