data_BaMg2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Tl
_chemical_formula_sum   'Ba1 Mg2 Tl1'
_cell_volume   128.43
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.93  0.93  0.65  1.0
  Mg  Mg2  1  0.93  0.93  0.96  1.0
  Tl  Tl3  1  0.0  0.0  0.31  1.0

data_BaMg2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMg2Tl
_chemical_formula_sum   'Ba2 Mg4 Tl2'
_cell_volume   256.85
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.43  0.5  0.65  1.0
  Mg  Mg2  2  0.43  0.5  0.96  1.0
  Tl  Tl3  2  0.0  0.0  0.31  1.0

Ba Mg Mg Tl
Ba Mg Mg Tl 0 2 - - - 0 1 - - - 0 3 o o o 1 3 + + o 1 2 o o o 2 3 + + + 