data_KMn2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Tl
_chemical_formula_sum   'K1 Mn2 Tl1'
_cell_volume   101.29
_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
  Mn  Mn1  1  0.64  0.43  0.59  1.0
  Mn  Mn2  1  0.64  0.57  0.59  1.0
  Tl  Tl3  1  0.29  0.0  0.0  1.0

data_KMn2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   111.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Tl
_chemical_formula_sum   'K1 Mn2 Tl1'
_cell_volume   101.29
_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
  Mn  Mn1  1  0.59  0.64  0.43  1.0
  Mn  Mn2  1  0.59  0.64  0.57  1.0
  Tl  Tl3  1  0.0  0.29  0.0  1.0

K Mn Mn Tl
K Mn Mn Tl 0 3 o o o 1 2 o o o 