data_TlMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoOs2
_chemical_formula_sum   'Tl1 Mo1 Os2'
_cell_volume   69.14
_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  0.0  0.77  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.5  0.0  0.14  1.0
  Os  Os2  1  0.5  0.0  0.4  1.0

data_TlMoOs2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.84
_cell_length_b   9.54
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   116.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TlMoOs2
_chemical_formula_sum   'Tl1 Mo1 Os2'
_cell_volume   69.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.23  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.5  0.6  0.0  1.0
  Os  Os3  1  0.5  0.86  0.0  1.0

Tl Mo Os Os