data_MgTlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.16
_cell_length_c   3.62
_cell_angle_alpha   82.56
_cell_angle_beta   72.41
_cell_angle_gamma   25.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlBr
_chemical_formula_sum   'Mg1 Tl1 Br1'
_cell_volume   94.58
_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  Mg1  1  0.96  0.05  0.27  1.0
  Tl  Tl2  1  0.96  0.05  0.94  1.0
  Br  Br0  1  0.96  0.05  0.63  1.0

data_MgTlBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   15.85
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   122.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTlBr
_chemical_formula_sum   'Mg2 Tl2 Br2'
_cell_volume   189.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.5  0.77  1.0
  Tl  Tl1  2  0.05  0.0  0.1  1.0
  Br  Br2  2  0.36  0.0  0.41  1.0

Mg Tl Br
Mg Tl Br 0 1 o o - 0 2 o o o 1 2 o o o 