data_KNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.69
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiTe2
_chemical_formula_sum   'K1 Ni1 Te2'
_cell_volume   112.76
_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  0.43  1.0
  Ni  Ni1  1  0.65  0.85  0.72  1.0
  Te  Te2  1  0.0  0.0  0.86  1.0
  Te  Te3  1  0.65  0.85  0.06  1.0

data_KNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.69
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiTe2
_chemical_formula_sum   'K1 Ni1 Te2'
_cell_volume   112.76
_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  0.43  1.0
  Ni  Ni1  1  0.65  0.85  0.72  1.0
  Te  Te2  1  0.0  0.0  0.86  1.0
  Te  Te3  1  0.65  0.85  0.06  1.0

K Ni Te Te
K Ni Te Te 0 3 - - o 0 1 - - o 0 1 o - o 0 0 + o o 0 0 o + o 0 2 o o o 1 2 + + o 2 3 - - + 