data_NaSc2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   137.02
_cell_angle_beta   137.02
_cell_angle_gamma   62.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Cr
_chemical_formula_sum   'Na1 Sc2 Cr1'
_cell_volume   91.42
_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  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.14  0.0  0.5  1.0
  Sc  Sc3  1  0.0  0.0  0.99  1.0
  Cr  Cr0  1  0.0  0.14  0.5  1.0

data_NaSc2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.84
_cell_angle_alpha   111.49
_cell_angle_beta   111.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Cr
_chemical_formula_sum   'Na1 Sc2 Cr1'
_cell_volume   91.42
_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  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.5  0.36  0.36  1.0
  Sc  Sc2  1  0.99  0.99  0.99  1.0
  Cr  Cr3  1  0.36  0.5  0.36  1.0

Na Sc Sc Cr
Na Sc Sc Cr 0 2 o o - 1 3 o o o 