data_Tl2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.08
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   111.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoIr
_chemical_formula_sum   'Tl2 Co1 Ir1'
_cell_volume   79.65
_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
  Tl  Tl2  1  0.32  0.0  0.52  1.0
  Tl  Tl3  1  0.3  0.04  0.59  1.0
  Co  Co0  1  0.26  0.0  0.45  1.0
  Ir  Ir1  1  0.35  0.04  0.65  1.0

data_Tl2CoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.08
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   111.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoIr
_chemical_formula_sum   'Tl2 Co1 Ir1'
_cell_volume   79.65
_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
  Tl  Tl0  1  0.3  0.04  0.59  1.0
  Tl  Tl1  1  0.32  0.0  0.52  1.0
  Co  Co2  1  0.26  0.0  0.45  1.0
  Ir  Ir3  1  0.35  0.04  0.65  1.0

Tl Tl Co Ir
Tl Tl Co Ir 0 2 o o o 1 3 o o o 