data_SrCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.53
_cell_angle_alpha   100.79
_cell_angle_beta   100.79
_cell_angle_gamma   35.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCr2Ir
_chemical_formula_sum   'Sr1 Cr2 Ir1'
_cell_volume   78.2
_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  0.0  0.0  1.0
  Cr  Cr0  1  0.41  0.0  0.33  1.0
  Cr  Cr1  1  0.02  0.0  0.09  1.0
  Ir  Ir2  1  0.21  0.0  0.71  1.0

data_SrCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.99
_cell_length_c   5.53
_cell_angle_alpha   100.79
_cell_angle_beta   90.0
_cell_angle_gamma   107.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCr2Ir
_chemical_formula_sum   'Sr1 Cr2 Ir1'
_cell_volume   78.2
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.59  0.67  1.0
  Cr  Cr2  1  0.0  0.98  0.91  1.0
  Ir  Ir3  1  0.0  0.79  0.29  1.0

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