data_KSr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Ir
_chemical_formula_sum   'K1 Sr2 Ir1'
_cell_volume   162.06
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.64  0.0  0.04  1.0
  Sr  Sr3  1  0.64  0.0  0.41  1.0
  Ir  Ir0  1  0.0  0.0  0.73  1.0

data_KSr2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KSr2Ir
_chemical_formula_sum   'K1 Sr2 Ir1'
_cell_volume   162.07
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.64  0.0  0.04  1.0
  Sr  Sr2  1  0.64  0.0  0.41  1.0
  Ir  Ir3  1  0.0  0.0  0.73  1.0

K Sr Sr Ir
K Sr Sr Ir 0 1 - o o 0 3 o o - 1 2 o o o 1 3 + o - 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 3 3 o + o 3 3 + o o 