data_KMg2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   122.24
_cell_angle_beta   122.24
_cell_angle_gamma   86.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Tl
_chemical_formula_sum   'K1 Mg2 Tl1'
_cell_volume   116.63
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.68  0.0  0.03  1.0
  Mg  Mg2  1  0.0  0.68  0.03  1.0
  Tl  Tl3  1  0.0  0.0  0.06  1.0

data_KMg2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   133.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMg2Tl
_chemical_formula_sum   'K2 Mg4 Tl2'
_cell_volume   233.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.31  0.34  0.65  1.0
  Tl  Tl2  2  0.44  0.5  0.94  1.0

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