data_SrCaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.33
_cell_angle_alpha   108.38
_cell_angle_beta   108.38
_cell_angle_gamma   30.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaIr2
_chemical_formula_sum   'Sr1 Ca1 Ir2'
_cell_volume   88.39
_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  Sr3  1  0.04  0.0  0.86  1.0
  Ca  Ca0  1  0.96  0.0  0.93  1.0
  Ir  Ir1  1  0.94  0.0  0.15  1.0
  Ir  Ir2  1  0.04  0.0  0.62  1.0

data_SrCaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.33
_cell_length_c   5.92
_cell_angle_alpha   108.38
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaIr2
_chemical_formula_sum   'Sr1 Ca1 Ir2'
_cell_volume   88.39
_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  0.86  0.04  1.0
  Ca  Ca1  1  0.0  0.93  0.96  1.0
  Ir  Ir2  1  0.0  0.15  0.94  1.0
  Ir  Ir3  1  0.0  0.62  0.04  1.0

Sr Ca Ir Ir