data_ZrTaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaNb2
_chemical_formula_sum   'Zr1 Ta1 Nb2'
_cell_volume   78.48
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.03  0.0  0.0  1.0
  Nb  Nb0  1  0.51  0.15  0.51  1.0
  Nb  Nb1  1  0.51  0.85  0.51  1.0

data_ZrTaNb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.25
_cell_length_b   3.02
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   109.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTaNb2
_chemical_formula_sum   'Zr1 Ta1 Nb2'
_cell_volume   78.48
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.03  0.0  0.0  1.0
  Nb  Nb2  1  0.51  0.5  0.15  1.0
  Nb  Nb3  1  0.51  0.5  0.85  1.0

Zr Ta Nb Nb
Zr Ta Nb Nb 0 1 o o o 2 3 o - o 