data_KMgTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgTl2
_chemical_formula_sum   'K1 Mg1 Tl2'
_cell_volume   128.14
_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
  K  K0  1  0.62  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.81  0.49  0.78  1.0
  Tl  Tl3  1  0.81  0.51  0.78  1.0

data_KMgTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   107.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgTl2
_chemical_formula_sum   'K1 Mg1 Tl2'
_cell_volume   128.14
_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
  K  K0  1  0.0  0.62  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.78  0.81  0.51  1.0
  Tl  Tl3  1  0.78  0.81  0.49  1.0

K Mg Tl Tl
K Mg Tl Tl 0 1 + o o 2 3 o o o 