data_NaScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   126.4
_cell_angle_beta   126.4
_cell_angle_gamma   79.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScCr2
_chemical_formula_sum   'Na1 Sc1 Cr2'
_cell_volume   83.01
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.93  1.0
  Cr  Cr0  1  0.0  0.3  0.96  1.0
  Cr  Cr1  1  0.3  0.0  0.96  1.0

data_NaScCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   129.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaScCr2
_chemical_formula_sum   'Na2 Sc2 Cr4'
_cell_volume   166.02
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.07  0.0  0.07  1.0
  Cr  Cr2  4  0.19  0.15  0.34  1.0

Na Sc Cr Cr