data_BaMgTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgTl2
_chemical_formula_sum   'Ba1 Mg1 Tl2'
_cell_volume   135.2
_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  0.06  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.03  0.1  0.99  1.0
  Tl  Tl3  1  0.03  0.9  0.99  1.0

data_BaMgTl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.97
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaMgTl2
_chemical_formula_sum   'Ba1 Mg1 Tl2'
_cell_volume   135.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.06  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  2  0.99  0.1  0.03  1.0

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