data_Tl2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   145.14
_cell_angle_beta   122.25
_cell_angle_gamma   69.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoOs
_chemical_formula_sum   'Tl2 Co1 Os1'
_cell_volume   72.47
_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  0.6  0.0  0.08  1.0
  Tl  Tl3  1  0.0  0.58  0.32  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.39  1.0

data_Tl2CoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.16
_cell_length_c   5.34
_cell_angle_alpha   118.87
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoOs
_chemical_formula_sum   'Tl2 Co1 Os1'
_cell_volume   72.47
_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  0.52  0.92  0.52  1.0
  Tl  Tl1  1  0.68  0.26  0.26  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.61  0.61  0.61  1.0

Tl Tl Co Os
Tl Tl Co Os 0 3 + o o 0 2 + o o 1 3 o + o 1 2 o + + 1 2 o o o 2 3 o o o 