data_CaSbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   135.39
_cell_angle_beta   135.39
_cell_angle_gamma   64.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbIr2
_chemical_formula_sum   'Ca1 Sb1 Ir2'
_cell_volume   73.09
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.02  0.24  1.0
  Ir  Ir1  1  0.02  0.0  0.24  1.0
  Ir  Ir2  1  0.0  0.0  0.49  1.0

data_CaSbIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   5.32
_cell_angle_alpha   112.31
_cell_angle_beta   112.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbIr2
_chemical_formula_sum   'Ca1 Sb1 Ir2'
_cell_volume   73.09
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.23  0.24  0.23  1.0
  Ir  Ir2  1  0.24  0.23  0.23  1.0
  Ir  Ir3  1  0.49  0.49  0.49  1.0

Ca Sb Ir Ir
Ca Sb Ir Ir 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 