data_Zr3NbC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95
_cell_length_b   10.95
_cell_length_c   10.95
_cell_angle_alpha   17.32
_cell_angle_beta   17.32
_cell_angle_gamma   17.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3NbC4
_chemical_formula_sum   'Zr3 Nb1 C4'
_cell_volume   101.64
_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  0.0  0.0  0.05  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.3  1.0
  Nb  Nb3  1  0.0  0.0  0.18  1.0
  C  C4  1  0.0  0.0  0.13  1.0
  C  C5  1  0.0  0.0  0.16  1.0
  C  C6  1  0.0  0.0  0.22  1.0
  C  C7  1  0.0  0.0  0.19  1.0

data_Zr3NbC4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.3
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr3NbC4
_chemical_formula_sum   'Zr6 Nb2 C8'
_cell_volume   203.28
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.7  1.0
  Zr  Zr2  2  0.0  0.0  0.95  1.0
  Nb  Nb3  2  0.0  0.0  0.82  1.0
  C  C4  2  0.0  0.0  0.78  1.0
  C  C5  2  0.0  0.0  0.81  1.0
  C  C6  2  0.0  0.0  0.84  1.0
  C  C7  2  0.0  0.0  0.87  1.0

Zr Zr Zr Nb C C C C
Zr Zr Zr Nb C C C C 0 1 o o o 2 6 o o o 3 5 o o o 3 7 o o o 4 5 o o o 6 7 o o o 