data_MgTlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   5.55
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlSb2
_chemical_formula_sum   'Mg1 Tl1 Sb2'
_cell_volume   110.27
_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
  Mg  Mg0  1  0.77  0.0  0.39  1.0
  Tl  Tl3  1  0.6  0.77  0.07  1.0
  Sb  Sb1  1  0.16  0.77  0.15  1.0
  Sb  Sb2  1  0.72  0.0  0.41  1.0

data_MgTlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.55
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlSb2
_chemical_formula_sum   'Mg1 Tl1 Sb2'
_cell_volume   110.27
_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
  Mg  Mg0  1  0.77  0.0  0.39  1.0
  Tl  Tl1  1  0.6  0.77  0.07  1.0
  Sb  Sb2  1  0.16  0.77  0.15  1.0
  Sb  Sb3  1  0.72  0.0  0.41  1.0

Mg Tl Sb Sb
Mg Tl Sb Sb 0 3 o o o 1 2 o o o 