data_Zr3Zn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Zn3C
_chemical_formula_sum   'Zr12 Zn12 C4'
_cell_volume   462.52
_cell_formula_units_Z   4
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  0.07  0.07  0.39  1.0
  Zr  Zr1  1  0.07  0.75  0.07  1.0
  Zr  Zr2  1  0.75  0.07  0.07  1.0
  Zr  Zr3  1  0.07  0.07  0.75  1.0
  Zr  Zr4  1  0.07  0.39  0.07  1.0
  Zr  Zr5  1  0.39  0.07  0.07  1.0
  Zr  Zr6  1  0.14  0.14  0.96  1.0
  Zr  Zr7  1  0.14  0.32  0.14  1.0
  Zr  Zr8  1  0.32  0.14  0.14  1.0
  Zr  Zr9  1  0.14  0.14  0.32  1.0
  Zr  Zr10  1  0.14  0.96  0.14  1.0
  Zr  Zr11  1  0.96  0.14  0.14  1.0
  Zn  Zn12  1  0.22  0.22  0.2  1.0
  Zn  Zn13  1  0.22  0.2  0.22  1.0
  Zn  Zn14  1  0.2  0.22  0.22  1.0
  Zn  Zn15  1  0.2  0.2  0.2  1.0
  Zn  Zn16  1  0.13  0.13  0.15  1.0
  Zn  Zn17  1  0.13  0.15  0.13  1.0
  Zn  Zn18  1  0.15  0.13  0.13  1.0
  Zn  Zn19  1  0.15  0.15  0.15  1.0
  Zn  Zn20  1  0.6  0.6  0.67  1.0
  Zn  Zn21  1  0.6  0.67  0.6  1.0
  Zn  Zn22  1  0.67  0.6  0.6  1.0
  Zn  Zn23  1  0.67  0.67  0.67  1.0
  C  C24  1  0.6  0.6  0.53  1.0
  C  C25  1  0.6  0.53  0.6  1.0
  C  C26  1  0.53  0.6  0.6  1.0
  C  C27  1  0.53  0.53  0.53  1.0

data_Zr3Zn3C
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   21.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr3Zn3C
_chemical_formula_sum   'Zr36 Zn36 C12'
_cell_volume   1387.56
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.12  0.8  1.0
  Zr  Zr1  9  0.11  0.21  0.82  1.0
  Zr  Zr2  9  0.12  0.06  0.92  1.0
  Zr  Zr3  9  0.21  0.11  0.04  1.0
  Zn  Zn4  9  0.01  0.01  0.87  1.0
  Zn  Zn5  9  0.01  0.01  0.79  1.0
  Zn  Zn6  9  0.02  0.05  0.37  1.0
  Zn  Zn7  3  0.0  0.0  0.33  1.0
  Zn  Zn8  3  0.0  0.0  0.8  1.0
  Zn  Zn9  3  0.0  0.0  0.85  1.0
  C  C10  9  0.05  0.02  0.42  1.0
  C  C11  3  0.0  0.0  0.47  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn C C C C