data_LaMgTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   133.17
_cell_angle_beta   133.17
_cell_angle_gamma   68.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTl2
_chemical_formula_sum   'La1 Mg1 Tl2'
_cell_volume   115.16
_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
  La  La0  1  0.0  0.4  0.5  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.4  0.0  0.5  1.0
  Tl  Tl3  1  0.0  0.0  1.0  1.0

data_LaMgTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   6.04
_cell_angle_alpha   113.42
_cell_angle_beta   113.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTl2
_chemical_formula_sum   'La1 Mg1 Tl2'
_cell_volume   115.16
_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
  La  La0  1  0.9  0.4  0.9  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.5  0.0  0.9  1.0

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