data_MgTlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.69
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlBr2
_chemical_formula_sum   'Mg1 Tl1 Br2'
_cell_volume   121.63
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.14  0.0  0.23  1.0
  Br  Br0  1  0.32  0.85  0.89  1.0
  Br  Br1  1  0.96  0.85  0.57  1.0

data_MgTlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.89
_cell_length_c   8.61
_cell_angle_alpha   100.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlBr2
_chemical_formula_sum   'Mg1 Tl1 Br2'
_cell_volume   121.63
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.86  0.77  1.0
  Br  Br2  1  0.15  0.04  0.43  1.0
  Br  Br3  1  0.15  0.68  0.11  1.0

Mg Tl Br Br