data_CaTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   150.53
_cell_angle_beta   150.53
_cell_angle_gamma   42.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiIr
_chemical_formula_sum   'Ca1 Ti1 Ir1'
_cell_volume   64.6
_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  0.82  1.0
  Ti  Ti2  1  0.0  0.0  0.58  1.0
  Ir  Ir1  1  0.0  0.0  0.65  1.0

data_CaTiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   111.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiIr
_chemical_formula_sum   'Ca2 Ti2 Ir2'
_cell_volume   129.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Ti  Ti1  2  0.0  0.0  0.42  1.0
  Ir  Ir2  2  0.0  0.0  0.35  1.0

Ca Ti Ir
Ca Ti Ir 0 2 o o o 1 2 o o o 