data_BaMg2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   3.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Tl
_chemical_formula_sum   'Ba1 Mg2 Tl1'
_cell_volume   133.39
_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  0.78  0.48  0.89  1.0
  Mg  Mg2  1  0.78  0.52  0.89  1.0
  Tl  Tl3  1  0.57  0.0  0.0  1.0

data_BaMg2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   108.46
_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   133.39
_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  0.89  0.78  0.48  1.0
  Mg  Mg2  1  0.89  0.78  0.52  1.0
  Tl  Tl3  1  0.0  0.57  0.0  1.0

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