data_Sc2Zn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   136.82
_cell_angle_beta   136.82
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Zn2Cu
_chemical_formula_sum   'Sc2 Zn2 Cu1'
_cell_volume   105.27
_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  Sc1  1  0.0  0.25  0.61  1.0
  Sc  Sc2  1  0.25  0.0  0.61  1.0
  Zn  Zn3  1  0.0  0.0  0.34  1.0
  Zn  Zn4  1  0.0  0.0  0.09  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Sc2Zn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   121.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2Zn2Cu
_chemical_formula_sum   'Sc4 Zn4 Cu2'
_cell_volume   210.54
_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  4  0.38  0.38  0.36  1.0
  Zn  Zn1  2  0.0  0.0  0.09  1.0
  Zn  Zn2  2  0.0  0.0  0.34  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

Sc Sc Zn Zn Cu