data_KCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   38.63
_cell_angle_beta   38.63
_cell_angle_gamma   38.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2P
_chemical_formula_sum   'K1 Cu2 P1'
_cell_volume   84.54
_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  0.63  1.0
  Cu  Cu0  1  0.0  0.0  0.47  1.0
  Cu  Cu1  1  0.0  0.0  0.79  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_KCu2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   4.12
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   112.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCu2P
_chemical_formula_sum   'K2 Cu4 P2'
_cell_volume   169.08
_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  0.37  1.0
  Cu  Cu1  2  -0.0  0.0  0.53  1.0
  Cu  Cu2  2  -0.0  0.0  0.21  1.0
  P  P3  2  0.0  0.0  0.0  1.0

K Cu Cu P
K Cu Cu P 0 1 o o o 0 2 o o o 2 3 o o + 