data_ZrNb2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   3.16
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   115.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2C
_chemical_formula_sum   'Zr1 Nb2 C1'
_cell_volume   63.14
_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  0.37  0.58  0.62  1.0
  Nb  Nb1  1  0.57  0.58  0.61  1.0
  Nb  Nb2  1  0.13  0.0  0.14  1.0
  C  C0  1  0.48  0.0  0.19  1.0

data_ZrNb2C
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.67
_cell_length_c   4.75
_cell_angle_alpha   115.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2C
_chemical_formula_sum   'Zr1 Nb2 C1'
_cell_volume   63.14
_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  0.42  0.63  0.38  1.0
  Nb  Nb1  1  0.0  0.87  0.86  1.0
  Nb  Nb2  1  0.42  0.43  0.39  1.0
  C  C3  1  0.0  0.52  0.81  1.0

Zr Nb Nb C
Zr Nb Nb C 0 1 o o o 2 3 o o o 