data_ScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2
_chemical_formula_sum   'Sc2 Cr4'
_cell_volume   90.59
_cell_formula_units_Z   2
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  Sc4  1  0.56  0.42  0.39  1.0
  Sc  Sc5  1  0.56  0.58  0.13  1.0
  Cr  Cr0  1  0.56  0.67  0.39  1.0
  Cr  Cr1  1  0.56  0.54  0.39  1.0
  Cr  Cr2  1  0.56  0.33  0.13  1.0
  Cr  Cr3  1  0.56  0.46  0.13  1.0

data_ScCr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.11
_cell_length_b   4.52
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   103.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScCr2
_chemical_formula_sum   'Sc2 Cr4'
_cell_volume   90.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.42  0.37  0.42  1.0
  Cr  Cr1  2  0.33  0.63  0.33  1.0
  Cr  Cr2  2  0.46  0.63  0.46  1.0

Sc Sc Cr Cr Cr Cr
Sc Sc Cr Cr Cr Cr 0 3 o o o 1 5 o o o 2 3 o o o 4 5 o o o 