data_MgTlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   153.4
_cell_angle_beta   153.4
_cell_angle_gamma   37.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlBr
_chemical_formula_sum   'Mg1 Tl1 Br1'
_cell_volume   90.81
_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  0.0  0.0  0.13  1.0
  Tl  Tl2  1  0.0  0.0  0.05  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0

data_MgTlBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   108.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTlBr
_chemical_formula_sum   'Mg2 Tl2 Br2'
_cell_volume   181.62
_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  0.0  0.0  0.87  1.0
  Tl  Tl1  2  0.0  0.0  0.95  1.0
  Br  Br2  2  0.0  0.0  0.12  1.0

Mg Tl Br