data_KSc2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Cr
_chemical_formula_sum   'K1 Sc2 Cr1'
_cell_volume   91.48
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.68  0.19  0.55  1.0
  Sc  Sc3  1  0.68  0.81  0.55  1.0
  Cr  Cr0  1  0.37  0.0  0.0  1.0

data_KSc2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   104.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Cr
_chemical_formula_sum   'K1 Sc2 Cr1'
_cell_volume   91.48
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.55  0.68  0.19  1.0
  Sc  Sc2  1  0.55  0.68  0.81  1.0
  Cr  Cr3  1  -0.0  0.37  0.0  1.0

K Sc Sc Cr