data_TlCuOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   127.51
_cell_angle_beta   127.51
_cell_angle_gamma   77.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuOs2
_chemical_formula_sum   'Tl1 Cu1 Os2'
_cell_volume   62.01
_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  Tl3  1  0.0  0.06  0.82  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.06  0.0  0.82  1.0
  Os  Os2  1  0.0  0.0  0.64  1.0

data_TlCuOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   4.67
_cell_angle_alpha   116.25
_cell_angle_beta   116.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuOs2
_chemical_formula_sum   'Tl1 Cu1 Os2'
_cell_volume   62.01
_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  0.76  0.82  0.76  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.64  0.64  0.64  1.0
  Os  Os3  1  0.82  0.76  0.76  1.0

Tl Cu Os Os
Tl Cu Os Os 0 2 o o o 0 1 o o + 0 3 o o o 1 2 o o - 2 3 o o o 