data_KTlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   135.87
_cell_angle_beta   135.87
_cell_angle_gamma   64.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlNi2
_chemical_formula_sum   'K1 Tl1 Ni2'
_cell_volume   78.0
_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
  Tl  Tl3  1  0.0  0.05  0.31  1.0
  Ni  Ni1  1  0.05  0.0  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.63  1.0

data_KTlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.46
_cell_angle_alpha   112.07
_cell_angle_beta   112.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlNi2
_chemical_formula_sum   'K1 Tl1 Ni2'
_cell_volume   78.0
_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
  Tl  Tl1  1  0.26  0.31  0.26  1.0
  Ni  Ni2  1  0.31  0.26  0.26  1.0
  Ni  Ni3  1  0.63  0.63  0.63  1.0

K Tl Ni Ni