data_KSr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Cu
_chemical_formula_sum   'K1 Sr2 Cu1'
_cell_volume   166.66
_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  0.0  1.0
  Sr  Sr2  1  0.95  0.95  0.68  1.0
  Sr  Sr3  1  0.95  0.95  0.26  1.0
  Cu  Cu0  1  0.0  0.0  0.47  1.0

data_KSr2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSr2Cu
_chemical_formula_sum   'K2 Sr4 Cu2'
_cell_volume   333.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sr  Sr1  2  0.45  0.5  0.26  1.0
  Sr  Sr2  2  0.45  0.5  0.68  1.0
  Cu  Cu3  2  0.0  0.0  0.47  1.0

K Sr Sr Cu
K Sr Sr Cu 0 2 - - o 1 3 + + o 2 3 + + o 