data_TlMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.05
_cell_angle_alpha   100.14
_cell_angle_beta   100.14
_cell_angle_gamma   34.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoOs2
_chemical_formula_sum   'Tl1 Mo1 Os2'
_cell_volume   67.28
_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  0.22  0.0  0.48  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.69  0.0  0.04  1.0
  Os  Os2  1  0.75  0.0  0.92  1.0

data_TlMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.9
_cell_length_c   5.05
_cell_angle_alpha   100.14
_cell_angle_beta   90.0
_cell_angle_gamma   107.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoOs2
_chemical_formula_sum   'Tl1 Mo1 Os2'
_cell_volume   67.28
_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  0.0  0.78  0.52  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.25  0.08  1.0
  Os  Os3  1  0.0  0.31  0.96  1.0

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