data_ScCr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.07
_cell_angle_alpha   94.41
_cell_angle_beta   94.41
_cell_angle_gamma   33.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Cu
_chemical_formula_sum   'Sc1 Cr2 Cu1'
_cell_volume   56.66
_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
  Sc  Sc3  1  0.43  0.0  0.33  1.0
  Cr  Cr0  1  0.18  0.0  0.81  1.0
  Cr  Cr1  1  0.7  0.0  0.93  1.0
  Cu  Cu2  1  0.16  0.0  0.56  1.0

data_ScCr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.49
_cell_length_c   5.07
_cell_angle_alpha   94.41
_cell_angle_beta   90.0
_cell_angle_gamma   106.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Cu
_chemical_formula_sum   'Sc1 Cr2 Cu1'
_cell_volume   56.66
_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
  Sc  Sc0  1  0.0  0.57  0.67  1.0
  Cr  Cr1  1  0.0  0.3  0.07  1.0
  Cr  Cr2  1  0.0  0.82  0.19  1.0
  Cu  Cu3  1  0.0  0.84  0.44  1.0

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