data_CaTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.0
_cell_angle_alpha   118.71
_cell_angle_beta   118.71
_cell_angle_gamma   50.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Ir
_chemical_formula_sum   'Ca1 Tl2 Ir1'
_cell_volume   103.79
_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  0.28  0.0  0.58  1.0
  Tl  Tl2  1  0.01  0.0  0.46  1.0
  Tl  Tl3  1  0.29  0.0  0.0  1.0
  Ir  Ir1  1  0.61  0.0  0.66  1.0

data_CaTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   5.13
_cell_length_c   5.72
_cell_angle_alpha   66.85
_cell_angle_beta   67.36
_cell_angle_gamma   64.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Ir
_chemical_formula_sum   'Ca1 Tl2 Ir1'
_cell_volume   103.79
_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  0.71  0.58  1.0
  Tl  Tl1  1  0.0  0.29  0.0  1.0
  Tl  Tl2  1  0.0  0.55  0.46  1.0
  Ir  Ir3  1  0.0  0.95  0.66  1.0

Ca Tl Tl Ir