data_Ca2TaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   5.59
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaNb
_chemical_formula_sum   'Ca2 Ta1 Nb1'
_cell_volume   93.41
_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  0.71  0.8  0.26  1.0
  Ca  Ca1  1  0.87  0.8  0.42  1.0
  Ta  Ta3  1  0.79  0.0  0.84  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0

data_Ca2TaNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.59
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaNb
_chemical_formula_sum   'Ca2 Ta1 Nb1'
_cell_volume   93.41
_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  0.71  0.8  0.26  1.0
  Ca  Ca1  1  0.87  0.8  0.42  1.0
  Ta  Ta2  1  0.79  0.0  0.84  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Ca Ca Ta Nb