data_CaSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.34
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Nb
_chemical_formula_sum   'Ca1 Sc2 Nb1'
_cell_volume   101.83
_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
  Ca  Ca0  1  0.0  0.0  0.79  1.0
  Sc  Sc2  1  0.0  0.0  0.06  1.0
  Sc  Sc3  1  0.62  0.17  0.46  1.0
  Nb  Nb1  1  0.62  0.17  0.81  1.0

data_CaSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.34
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Nb
_chemical_formula_sum   'Ca1 Sc2 Nb1'
_cell_volume   101.83
_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
  Ca  Ca0  1  0.0  0.0  0.79  1.0
  Sc  Sc1  1  0.0  0.0  0.06  1.0
  Sc  Sc2  1  0.62  0.17  0.46  1.0
  Nb  Nb3  1  0.62  0.17  0.81  1.0

Ca Sc Sc Nb