data_ScCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr3
_chemical_formula_sum   'Sc2 Cr6'
_cell_volume   120.43
_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  Sc6  1  0.94  0.7  0.01  1.0
  Sc  Sc7  1  0.0  0.4  0.0  1.0
  Cr  Cr0  1  0.0  0.39  0.01  1.0
  Cr  Cr1  1  0.94  0.7  0.0  1.0
  Cr  Cr2  1  0.74  0.4  0.01  1.0
  Cr  Cr3  1  0.2  0.7  0.0  1.0
  Cr  Cr4  1  0.26  0.4  0.01  1.0
  Cr  Cr5  1  0.68  0.7  0.0  1.0

data_ScCr3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.88
_cell_length_b   4.02
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ScCr3
_chemical_formula_sum   'Sc2 Cr6'
_cell_volume   120.43
_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, y, -z'
  4  '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  0.47  0.5  0.65  1.0
  Cr  Cr1  2  0.21  0.5  0.65  1.0
  Cr  Cr2  2  0.27  0.5  0.35  1.0
  Cr  Cr3  2  0.47  0.5  0.66  1.0

Sc Sc Cr Cr Cr Cr Cr Cr