data_ZrC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrC2
_chemical_formula_sum   'Zr3 C6'
_cell_volume   135.69
_cell_formula_units_Z   3
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  Zr6  1  0.0  0.0  0.0  1.0
  Zr  Zr7  1  0.0  0.03  0.7  1.0
  Zr  Zr8  1  0.76  0.02  0.96  1.0
  C  C0  1  0.0  0.0  0.61  1.0
  C  C1  1  0.0  0.0  0.05  1.0
  C  C2  1  0.0  0.03  0.51  1.0
  C  C3  1  0.76  0.02  0.15  1.0
  C  C4  1  0.0  0.03  0.22  1.0
  C  C5  1  0.76  0.02  0.44  1.0

data_ZrC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrC2
_chemical_formula_sum   'Zr3 C6'
_cell_volume   135.69
_cell_formula_units_Z   3
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  0.0  1.0
  Zr  Zr1  1  0.0  0.03  0.7  1.0
  Zr  Zr2  1  0.76  0.02  0.96  1.0
  C  C3  1  0.0  0.0  0.05  1.0
  C  C4  1  0.0  0.0  0.61  1.0
  C  C5  1  0.0  0.03  0.22  1.0
  C  C6  1  0.0  0.03  0.51  1.0
  C  C7  1  0.76  0.02  0.15  1.0
  C  C8  1  0.76  0.02  0.44  1.0

Zr Zr Zr C C C C C C
Zr Zr Zr C C C C C C 0 4 o o o 0 2 - o - 1 3 o o o 3 5 o o o 5 8 - o o 6 7 + o o 