data_CaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.85
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlIr2
_chemical_formula_sum   'Ca1 Tl1 Ir2'
_cell_volume   84.64
_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
  Ca  Ca0  1  0.38  0.0  0.87  1.0
  Tl  Tl3  1  0.85  0.92  0.41  1.0
  Ir  Ir1  1  0.02  0.92  0.43  1.0
  Ir  Ir2  1  0.5  0.0  0.38  1.0

data_CaTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   3.85
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlIr2
_chemical_formula_sum   'Ca1 Tl1 Ir2'
_cell_volume   84.64
_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
  Ca  Ca0  1  0.38  0.0  0.87  1.0
  Tl  Tl1  1  0.85  0.92  0.41  1.0
  Ir  Ir2  1  0.02  0.92  0.43  1.0
  Ir  Ir3  1  0.5  0.0  0.38  1.0

Ca Tl Ir Ir