data_Sr2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   48.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AsIr
_chemical_formula_sum   'Sr2 As1 Ir1'
_cell_volume   111.01
_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
  Sr  Sr2  1  0.0  0.0  0.24  1.0
  Sr  Sr3  1  0.27  0.0  0.83  1.0
  As  As0  1  0.0  0.0  0.02  1.0
  Ir  Ir1  1  0.27  0.0  0.02  1.0

data_Sr2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.67
_cell_length_c   5.72
_cell_angle_alpha   114.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AsIr
_chemical_formula_sum   'Sr2 As1 Ir1'
_cell_volume   111.01
_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
  Sr  Sr0  1  0.0  0.24  0.24  1.0
  Sr  Sr1  1  0.73  0.83  0.83  1.0
  As  As2  1  0.0  0.02  0.02  1.0
  Ir  Ir3  1  0.73  0.02  0.02  1.0

Sr Sr As Ir