data_Ca4CrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   6.05
_cell_length_c   8.8
_cell_angle_alpha   72.22
_cell_angle_beta   79.62
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4CrN4
_chemical_formula_sum   'Ca8 Cr2 N8'
_cell_volume   278.22
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.19  0.59  0.43  1.0
  Ca  Ca1  1  0.54  0.3  0.93  1.0
  Ca  Ca2  1  0.37  0.43  0.15  1.0
  Ca  Ca3  1  0.36  0.46  0.21  1.0
  Ca  Ca4  1  0.32  0.01  0.78  1.0
  Ca  Ca5  1  0.41  0.87  0.57  1.0
  Ca  Ca6  1  0.45  0.79  0.14  1.0
  Ca  Ca7  1  0.28  0.1  0.22  1.0
  Cr  Cr8  1  0.32  0.47  0.31  1.0
  Cr  Cr9  1  0.41  0.41  0.05  1.0
  N  N10  1  0.26  0.38  0.11  1.0
  N  N11  1  0.47  0.51  0.25  1.0
  N  N12  1  0.56  0.7  0.66  1.0
  N  N13  1  0.17  0.18  0.7  1.0
  N  N14  1  0.8  0.41  0.71  1.0
  N  N15  1  0.93  0.48  0.65  1.0
  N  N16  1  0.23  0.52  0.93  1.0
  N  N17  1  0.5  0.36  0.43  1.0

data_Ca4CrN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.92
_cell_length_b   6.05
_cell_length_c   8.8
_cell_angle_alpha   72.22
_cell_angle_beta   79.62
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca4CrN4
_chemical_formula_sum   'Ca8 Cr2 N8'
_cell_volume   278.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.0  0.99  0.97  1.0
  Ca  Ca1  2  0.05  0.43  0.39  1.0
  Ca  Ca2  2  0.08  0.35  0.96  1.0
  Ca  Ca3  2  0.17  0.86  0.75  1.0
  Cr  Cr4  2  0.04  0.97  0.87  1.0
  N  N5  2  0.1  0.06  0.07  1.0
  N  N6  2  0.14  0.92  0.25  1.0
  N  N7  2  0.2  0.26  0.48  1.0
  N  N8  2  0.44  0.96  0.53  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Cr Cr N N N N N N N N
Ca Ca Ca Ca Ca Ca Ca Ca Cr Cr N N N N N N N N 0 8 o o o 1 9 o o + 2 3 o o o 2 9 o o o 2 10 o o o 3 8 o o o 3 11 o o o 4 13 o o o 5 12 o o o 6 11 o o o 7 10 o o o 8 11 o o o 8 17 o o o 9 10 o o o 9 16 o o - 10 16 o o - 11 17 o o o 14 15 o o o 