data_TlMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   153.29
_cell_angle_beta   146.24
_cell_angle_gamma   43.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoBr2
_chemical_formula_sum   'Tl1 Mo1 Br2'
_cell_volume   116.37
_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  0.79  0.0  0.48  1.0
  Mo  Mo2  1  0.0  0.0  0.49  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.0  0.25  0.62  1.0

data_TlMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.51
_cell_length_c   7.76
_cell_angle_alpha   106.88
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoBr2
_chemical_formula_sum   'Tl1 Mo1 Br2'
_cell_volume   116.37
_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  0.31  0.52  0.31  1.0
  Mo  Mo1  1  0.51  0.51  0.51  1.0
  Br  Br2  1  0.38  0.63  0.63  1.0
  Br  Br3  1  0.77  0.77  0.77  1.0

Tl Mo Br Br