data_Ca2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   6.44
_cell_angle_alpha   97.6
_cell_angle_beta   97.6
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScNb
_chemical_formula_sum   'Ca2 Sc1 Nb1'
_cell_volume   109.73
_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  0.75  0.0  0.29  1.0
  Ca  Ca1  1  0.88  0.0  0.73  1.0
  Sc  Sc3  1  0.87  0.0  0.52  1.0
  Nb  Nb2  1  0.95  0.0  0.41  1.0

data_Ca2ScNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.57
_cell_length_c   6.44
_cell_angle_alpha   97.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScNb
_chemical_formula_sum   'Ca2 Sc1 Nb1'
_cell_volume   109.73
_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  0.12  0.27  1.0
  Ca  Ca1  1  0.0  0.25  0.71  1.0
  Sc  Sc2  1  0.0  0.13  0.48  1.0
  Nb  Nb3  1  0.0  0.05  0.59  1.0

Ca Ca Sc Nb
Ca Ca Sc Nb 0 3 o o o 1 2 o o o 2 3 o o o 