data_Zr2NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   4.3
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbC
_chemical_formula_sum   'Zr2 Nb1 C1'
_cell_volume   65.58
_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  Zr2  1  0.72  0.15  0.0  1.0
  Zr  Zr3  1  0.72  0.0  0.22  1.0
  Nb  Nb1  1  0.0  0.15  0.22  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Zr2NbC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.3
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbC
_chemical_formula_sum   'Zr2 Nb1 C1'
_cell_volume   65.58
_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  Zr0  1  0.72  0.0  0.22  1.0
  Zr  Zr1  1  0.72  0.15  0.0  1.0
  Nb  Nb2  1  -0.0  0.15  0.22  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Zr Zr Nb C