data_LaMgTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTl
_chemical_formula_sum   'La3 Mg3 Tl3'
_cell_volume   261.04
_cell_formula_units_Z   3
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  0.26  0.91  0.0  1.0
  La  La1  1  0.34  0.0  0.0  1.0
  La  La2  1  0.33  0.9  0.0  1.0
  Mg  Mg3  1  0.02  0.15  0.44  1.0
  Mg  Mg4  1  0.95  0.65  0.44  1.0
  Mg  Mg5  1  0.95  0.0  0.44  1.0
  Tl  Tl6  1  0.0  0.54  0.44  1.0
  Tl  Tl7  1  0.0  0.0  0.0  1.0
  Tl  Tl8  1  0.93  0.27  0.44  1.0

data_LaMgTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   7.85
_cell_length_c   7.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTl
_chemical_formula_sum   'La3 Mg3 Tl3'
_cell_volume   261.04
_cell_formula_units_Z   3
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  0.33  0.9  1.0
  La  La1  1  -0.0  0.26  0.91  1.0
  La  La2  1  -0.0  0.34  0.0  1.0
  Mg  Mg3  1  0.44  0.02  0.15  1.0
  Mg  Mg4  1  0.44  0.95  0.0  1.0
  Mg  Mg5  1  0.44  0.95  0.65  1.0
  Tl  Tl6  1  0.0  0.0  0.0  1.0
  Tl  Tl7  1  0.44  0.0  0.54  1.0
  Tl  Tl8  1  0.44  0.93  0.27  1.0

La La La Mg Mg Mg Tl Tl Tl
La La La Mg Mg Mg Tl Tl Tl 0 2 o o o 0 1 o + o 0 7 o + o 1 2 o - o 1 7 o o o 3 5 - o o 3 7 o o o 3 8 - o o 4 6 + o o 5 7 + o + 5 7 + o o 