data_Ca3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   7.21
_cell_length_c   8.9
_cell_angle_alpha   104.74
_cell_angle_beta   111.15
_cell_angle_gamma   93.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3In3N5
_chemical_formula_sum   'Ca6 In6 N10'
_cell_volume   371.94
_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  0.23  0.6  0.7  1.0
  Ca  Ca1  1  0.61  0.11  0.22  1.0
  Ca  Ca2  1  0.18  0.98  0.08  1.0
  Ca  Ca3  1  0.65  0.73  0.84  1.0
  Ca  Ca4  1  0.06  0.86  0.56  1.0
  Ca  Ca5  1  0.78  0.86  0.36  1.0
  In  In6  1  0.57  0.81  0.63  1.0
  In  In7  1  0.27  0.91  0.29  1.0
  In  In8  1  0.48  0.37  0.45  1.0
  In  In9  1  0.36  0.34  0.47  1.0
  In  In10  1  0.39  0.31  0.75  1.0
  In  In11  1  0.45  0.41  0.17  1.0
  N  N12  1  0.72  0.33  0.51  1.0
  N  N13  1  0.12  0.39  0.41  1.0
  N  N14  1  0.81  0.75  0.83  1.0
  N  N15  1  0.03  0.96  0.09  1.0
  N  N16  1  0.01  0.73  0.71  1.0
  N  N17  1  0.82  0.98  0.21  1.0
  N  N18  1  0.31  0.85  0.8  1.0
  N  N19  1  0.53  0.86  0.12  1.0
  N  N20  1  0.99  0.99  0.4  1.0
  N  N21  1  0.84  0.72  0.52  1.0

data_Ca3In3N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.52
_cell_length_b   7.21
_cell_length_c   8.9
_cell_angle_alpha   104.74
_cell_angle_beta   111.15
_cell_angle_gamma   93.79
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3In3N5
_chemical_formula_sum   'Ca6 In6 N10'
_cell_volume   371.94
_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  0.19  0.76  0.76  1.0
  Ca  Ca1  2  0.23  0.38  0.38  1.0
  Ca  Ca2  2  0.36  0.5  0.9  1.0
  In  In3  2  0.03  0.05  0.71  1.0
  In  In4  2  0.06  0.02  0.99  1.0
  In  In5  2  0.15  0.45  0.17  1.0
  N  N6  2  0.11  0.5  0.66  1.0
  N  N7  2  0.3  0.97  0.05  1.0
  N  N8  2  0.39  0.4  0.37  1.0
  N  N9  2  0.4  0.62  0.75  1.0
  N  N10  2  0.43  0.36  0.06  1.0

Ca Ca Ca Ca Ca Ca In In In In In In N N N N N N N N N N