data_Ca2ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.48
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScIr
_chemical_formula_sum   'Ca2 Sc1 Ir1'
_cell_volume   107.99
_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  0.68  0.74  0.29  1.0
  Ca  Ca1  1  0.0  0.0  0.23  1.0
  Sc  Sc3  1  0.0  0.0  0.04  1.0
  Ir  Ir2  1  0.68  0.74  0.28  1.0

data_Ca2ScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.48
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScIr
_chemical_formula_sum   'Ca2 Sc1 Ir1'
_cell_volume   107.99
_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  0.23  1.0
  Ca  Ca1  1  0.68  0.74  0.29  1.0
  Sc  Sc2  1  0.0  0.0  0.04  1.0
  Ir  Ir3  1  0.68  0.74  0.28  1.0

Ca Ca Sc Ir
Ca Ca Sc Ir 0 3 o o o 0 1 + + o 1 3 - - o 1 2 o o o 