data_SrMn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMn2Ir
_chemical_formula_sum   'Sr1 Mn2 Ir1'
_cell_volume   80.64
_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
  Mn  Mn1  1  0.23  0.0  0.37  1.0
  Mn  Mn2  1  0.23  0.0  0.55  1.0
  Ir  Ir0  1  0.0  0.0  0.96  1.0

data_SrMn2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrMn2Ir
_chemical_formula_sum   'Sr1 Mn2 Ir1'
_cell_volume   80.66
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn1  1  0.23  0.0  0.37  1.0
  Mn  Mn2  1  0.23  0.0  0.55  1.0
  Ir  Ir3  1  0.0  0.0  0.96  1.0

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