data_Ca3Ti3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   7.73
_cell_length_c   8.13
_cell_angle_alpha   108.29
_cell_angle_beta   104.03
_cell_angle_gamma   103.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ti3N5
_chemical_formula_sum   'Ca6 Ti6 N10'
_cell_volume   316.8
_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  0.4  0.43  0.19  1.0
  Ca  Ca1  1  0.63  0.97  0.06  1.0
  Ca  Ca2  1  0.59  0.46  0.32  1.0
  Ca  Ca3  1  0.44  0.94  0.93  1.0
  Ca  Ca4  1  0.46  0.25  0.62  1.0
  Ca  Ca5  1  0.57  0.15  0.63  1.0
  Ti  Ti6  1  0.67  0.29  0.19  1.0
  Ti  Ti7  1  0.36  0.11  0.06  1.0
  Ti  Ti8  1  0.25  0.56  0.31  1.0
  Ti  Ti9  1  0.78  0.84  0.94  1.0
  Ti  Ti10  1  0.67  0.31  0.11  1.0
  Ti  Ti11  1  0.36  0.1  0.14  1.0
  N  N12  1  0.98  0.11  0.09  1.0
  N  N13  1  0.05  0.3  0.16  1.0
  N  N14  1  0.89  0.76  0.93  1.0
  N  N15  1  0.14  0.64  0.32  1.0
  N  N16  1  0.75  0.95  0.54  1.0
  N  N17  1  0.28  0.46  0.71  1.0
  N  N18  1  0.34  0.17  0.56  1.0
  N  N19  1  0.69  0.24  0.69  1.0
  N  N20  1  0.35  0.57  0.68  1.0
  N  N21  1  0.68  0.84  0.57  1.0

data_Ca3Ti3N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.82
_cell_length_b   7.73
_cell_length_c   8.13
_cell_angle_alpha   108.29
_cell_angle_beta   104.03
_cell_angle_gamma   103.62
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Ti3N5
_chemical_formula_sum   'Ca6 Ti6 N10'
_cell_volume   316.8
_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  0.39  0.23  0.07  1.0
  Ca  Ca1  2  0.43  0.74  0.8  1.0
  Ca  Ca2  2  0.44  0.05  0.49  1.0
  Ti  Ti3  2  0.24  0.36  0.18  1.0
  Ti  Ti4  2  0.34  0.9  0.01  1.0
  Ti  Ti5  2  0.35  0.91  0.93  1.0
  N  N6  2  0.03  0.09  0.03  1.0
  N  N7  2  0.12  0.44  0.19  1.0
  N  N8  2  0.27  0.26  0.58  1.0
  N  N9  2  0.33  0.96  0.44  1.0
  N  N10  2  0.34  0.36  0.56  1.0

Ca Ca Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti N N N N N N N N N N