data_KCuTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   148.61
_cell_angle_beta   121.72
_cell_angle_gamma   67.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuTc2
_chemical_formula_sum   'K1 Cu1 Tc2'
_cell_volume   83.39
_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  K1  1  0.0  0.0  0.18  1.0
  Cu  Cu0  1  0.56  0.0  0.36  1.0
  Tc  Tc2  1  0.56  0.0  0.55  1.0
  Tc  Tc3  1  0.0  0.0  0.25  1.0

data_KCuTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.6
_cell_length_c   5.75
_cell_angle_alpha   119.14
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuTc2
_chemical_formula_sum   'K1 Cu1 Tc2'
_cell_volume   83.39
_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  0.18  0.18  1.0
  Tc  Tc1  1  0.0  0.25  0.25  1.0
  Cu  Cu2  1  0.0  0.36  0.81  1.0
  Tc  Tc3  1  0.0  0.55  0.99  1.0

K Cu Tc Tc
K Cu Tc Tc 0 3 o o o 1 2 o o o 