data_SrCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   129.53
_cell_angle_beta   129.53
_cell_angle_gamma   74.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCoIr2
_chemical_formula_sum   'Sr1 Co1 Ir2'
_cell_volume   68.0
_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  0.0  0.09  0.95  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.09  0.0  0.95  1.0
  Ir  Ir2  1  0.0  0.0  0.9  1.0

data_SrCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   4.89
_cell_angle_alpha   115.24
_cell_angle_beta   115.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCoIr2
_chemical_formula_sum   'Sr1 Co1 Ir2'
_cell_volume   68.0
_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  0.13  0.09  0.13  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.05  0.0  0.13  1.0
  Ir  Ir3  1  0.1  0.0  0.1  1.0

Sr Co Ir Ir
Sr Co Ir Ir 0 3 o o o 1 3 o o - 2 3 o o o 