data_CaTaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaNb2
_chemical_formula_sum   'Ca1 Ta1 Nb2'
_cell_volume   82.49
_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  0.73  1.0
  Ta  Ta3  1  0.41  0.41  0.9  1.0
  Nb  Nb1  1  0.41  0.41  0.25  1.0
  Nb  Nb2  1  0.0  0.0  0.6  1.0

data_CaTaNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaNb2
_chemical_formula_sum   'Ca2 Ta2 Nb4'
_cell_volume   164.97
_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
  Ca  Ca0  2  0.0  0.0  0.73  1.0
  Ta  Ta1  2  0.41  0.0  0.9  1.0
  Nb  Nb2  2  0.0  0.0  0.6  1.0
  Nb  Nb3  2  0.41  0.0  0.25  1.0

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