data_KScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScCu2
_chemical_formula_sum   'K1 Sc1 Cu2'
_cell_volume   92.37
_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  K2  1  0.0  0.0  0.82  1.0
  Sc  Sc3  1  0.09  0.0  0.57  1.0
  Cu  Cu0  1  0.0  0.0  0.86  1.0
  Cu  Cu1  1  0.09  0.0  0.37  1.0

data_KScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScCu2
_chemical_formula_sum   'K1 Sc1 Cu2'
_cell_volume   92.37
_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  0.82  1.0
  Sc  Sc1  1  0.09  0.0  0.57  1.0
  Cu  Cu2  1  0.0  0.0  0.86  1.0
  Cu  Cu3  1  0.09  0.0  0.37  1.0

K Sc Cu Cu
K Sc Cu Cu 0 2 o o o 0 1 o o o 1 3 o o o 