data_Zr3V3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3V3C
_chemical_formula_sum   'Zr12 V12 C4'
_cell_volume   459.86
_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  0.13  0.34  0.13  1.0
  Zr  Zr1  1  0.72  0.06  0.06  1.0
  Zr  Zr2  1  0.4  0.06  0.06  1.0
  Zr  Zr3  1  0.06  0.4  0.06  1.0
  Zr  Zr4  1  0.06  0.06  0.72  1.0
  Zr  Zr5  1  0.06  0.06  0.4  1.0
  Zr  Zr6  1  0.13  0.13  0.34  1.0
  Zr  Zr7  1  0.34  0.13  0.13  1.0
  Zr  Zr8  1  0.91  0.13  0.13  1.0
  Zr  Zr9  1  0.13  0.13  0.91  1.0
  Zr  Zr10  1  0.06  0.72  0.06  1.0
  Zr  Zr11  1  0.13  0.91  0.13  1.0
  V  V12  1  0.66  0.66  0.66  1.0
  V  V13  1  0.66  0.59  0.59  1.0
  V  V14  1  0.59  0.66  0.59  1.0
  V  V15  1  0.59  0.59  0.66  1.0
  V  V16  1  0.12  0.12  0.12  1.0
  V  V17  1  0.19  0.06  0.06  1.0
  V  V18  1  0.06  0.19  0.06  1.0
  V  V19  1  0.06  0.06  0.19  1.0
  V  V20  1  0.26  0.12  0.26  1.0
  V  V21  1  0.26  0.26  0.12  1.0
  V  V22  1  0.12  0.26  0.26  1.0
  V  V23  1  0.19  0.19  0.19  1.0
  C  C24  1  0.53  0.53  0.53  1.0
  C  C25  1  0.53  0.59  0.59  1.0
  C  C26  1  0.59  0.53  0.59  1.0
  C  C27  1  0.59  0.59  0.53  1.0

data_Zr3V3C
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   21.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr3V3C
_chemical_formula_sum   'Zr36 V36 C12'
_cell_volume   1379.57
_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  0.07  0.14  0.8  1.0
  Zr  Zr1  9  0.11  0.55  0.49  1.0
  Zr  Zr2  9  0.14  0.07  0.95  1.0
  Zr  Zr3  9  0.22  0.44  0.72  1.0
  V  V4  9  0.02  0.04  0.38  1.0
  V  V5  9  0.04  0.09  0.9  1.0
  V  V6  9  0.09  0.04  0.79  1.0
  V  V7  3  0.0  0.0  0.34  1.0
  V  V8  3  0.0  0.0  0.81  1.0
  V  V9  3  0.0  0.0  0.88  1.0
  C  C10  9  0.04  0.02  0.43  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 V V V V V V V V V V V V C C C C