data_ScTa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Nb
_chemical_formula_sum   'Sc1 Ta2 Nb1'
_cell_volume   76.24
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.38  0.68  1.0
  Ta  Ta3  1  0.38  0.0  0.68  1.0
  Nb  Nb0  1  0.38  0.38  0.0  1.0

data_ScTa2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTa2Nb
_chemical_formula_sum   'Sc2 Ta4 Nb2'
_cell_volume   152.48
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.19  0.19  0.68  1.0
  Nb  Nb2  2  0.38  0.0  0.0  1.0

Sc Ta Ta Nb
Sc Ta Ta Nb 0 2 o o - 0 1 o o - 1 3 o o + 2 3 o o + 