data_ScCr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.9
_cell_angle_alpha   107.85
_cell_angle_beta   107.85
_cell_angle_gamma   34.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr5
_chemical_formula_sum   'Sc1 Cr5'
_cell_volume   77.16
_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  Sc5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.82  0.0  0.6  1.0
  Cr  Cr1  1  0.05  0.0  0.79  1.0
  Cr  Cr2  1  0.74  0.0  0.99  1.0
  Cr  Cr3  1  0.81  0.0  0.62  1.0
  Cr  Cr4  1  0.76  0.0  0.97  1.0

data_ScCr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.95
_cell_length_c   5.9
_cell_angle_alpha   107.85
_cell_angle_beta   90.0
_cell_angle_gamma   107.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr5
_chemical_formula_sum   'Sc1 Cr5'
_cell_volume   77.16
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.18  0.4  1.0
  Cr  Cr2  1  0.0  0.19  0.38  1.0
  Cr  Cr3  1  0.0  0.24  0.03  1.0
  Cr  Cr4  1  0.0  0.26  0.01  1.0
  Cr  Cr5  1  0.0  0.95  0.21  1.0

Sc Cr Cr Cr Cr Cr