data_ScCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2P
_chemical_formula_sum   'Sc1 Cu2 P1'
_cell_volume   61.61
_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
  Sc  Sc3  1  0.0  0.0  0.58  1.0
  Cu  Cu0  1  0.73  0.73  0.93  1.0
  Cu  Cu1  1  0.73  0.73  0.22  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_ScCu2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCu2P
_chemical_formula_sum   'Sc2 Cu4 P2'
_cell_volume   123.22
_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
  Sc  Sc0  2  0.0  0.0  0.58  1.0
  Cu  Cu1  2  0.23  0.5  0.22  1.0
  Cu  Cu2  2  0.23  0.5  0.93  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Sc Cu Cu P
Sc Cu Cu P 0 2 - - o 0 1 - - o 0 3 o o + 1 3 + + + 1 2 o o + 2 3 + + o 