data_Zr4Co2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Co2N
_chemical_formula_sum   'Zr16 Co8 N4'
_cell_volume   451.6
_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  Zr12  1  0.57  0.57  0.61  1.0
  Zr  Zr13  1  0.61  0.61  0.61  1.0
  Zr  Zr14  1  0.61  0.57  0.57  1.0
  Zr  Zr15  1  0.09  0.09  0.92  1.0
  Zr  Zr16  1  0.09  0.26  0.09  1.0
  Zr  Zr17  1  0.92  0.09  0.09  1.0
  Zr  Zr18  1  0.04  0.3  0.04  1.0
  Zr  Zr19  1  0.79  0.04  0.04  1.0
  Zr  Zr20  1  0.04  0.04  0.79  1.0
  Zr  Zr21  1  0.57  0.61  0.57  1.0
  Zr  Zr22  1  0.09  0.09  0.26  1.0
  Zr  Zr23  1  0.26  0.09  0.09  1.0
  Zr  Zr24  1  0.09  0.92  0.09  1.0
  Zr  Zr25  1  0.3  0.04  0.04  1.0
  Zr  Zr26  1  0.04  0.79  0.04  1.0
  Zr  Zr27  1  0.04  0.04  0.3  1.0
  Co  Co0  1  0.17  0.01  0.17  1.0
  Co  Co1  1  0.22  0.05  0.05  1.0
  Co  Co2  1  0.05  0.05  0.22  1.0
  Co  Co3  1  0.22  0.22  0.22  1.0
  Co  Co4  1  0.01  0.01  0.01  1.0
  Co  Co5  1  0.17  0.17  0.01  1.0
  Co  Co6  1  0.01  0.17  0.17  1.0
  Co  Co7  1  0.05  0.22  0.05  1.0
  N  N8  1  0.52  0.52  0.52  1.0
  N  N9  1  0.57  0.57  0.52  1.0
  N  N10  1  0.52  0.57  0.57  1.0
  N  N11  1  0.57  0.52  0.57  1.0

data_Zr4Co2N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   21.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4Co2N
_chemical_formula_sum   'Zr48 Co24 N12'
_cell_volume   1354.8
_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  0.01  0.03  0.42  1.0
  Zr  Zr1  9  0.06  0.11  0.85  1.0
  Zr  Zr2  9  0.09  0.17  0.87  1.0
  Zr  Zr3  9  0.11  0.06  0.97  1.0
  Zr  Zr4  9  0.17  0.09  0.04  1.0
  Zr  Zr5  3  0.0  0.0  0.39  1.0
  Co  Co6  9  0.05  0.11  0.89  1.0
  Co  Co7  9  0.11  0.05  0.88  1.0
  Co  Co8  3  0.0  0.0  0.78  1.0
  Co  Co9  3  0.0  0.0  0.99  1.0
  N  N10  9  0.03  0.01  0.45  1.0
  N  N11  3  0.0  0.0  0.48  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Co Co Co Co Co Co Co Co N N N N