data_SrScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   2.82
_cell_angle_alpha   93.31
_cell_angle_beta   93.31
_cell_angle_gamma   117.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScCr2
_chemical_formula_sum   'Sr1 Sc1 Cr2'
_cell_volume   75.95
_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
  Sr  Sr3  1  0.86  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.27  0.63  0.4  1.0
  Cr  Cr1  1  0.27  0.37  0.4  1.0

data_SrScCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   117.79
_cell_angle_beta   93.31
_cell_angle_gamma   93.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScCr2
_chemical_formula_sum   'Sr1 Sc1 Cr2'
_cell_volume   75.95
_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
  Sr  Sr0  1  -0.0  0.86  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.4  0.27  0.37  1.0
  Cr  Cr3  1  0.4  0.27  0.63  1.0

Sr Sc Cr Cr
Sr Sc Cr Cr 0 1 + o o 2 3 o o o 