data_Ca7NbSi2N9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   9.97
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   91.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7NbSi2N9
_chemical_formula_sum   'Ca14 Nb2 Si4 N18'
_cell_volume   545.16
_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  0.36  0.4  0.52  1.0
  Ca  Ca1  1  0.36  0.77  0.56  1.0
  Ca  Ca2  1  0.49  0.49  0.79  1.0
  Ca  Ca3  1  0.4  0.42  0.49  1.0
  Ca  Ca4  1  0.4  0.75  0.46  1.0
  Ca  Ca5  1  0.37  0.76  0.53  1.0
  Ca  Ca6  1  0.37  0.19  0.53  1.0
  Ca  Ca7  1  0.38  0.21  0.49  1.0
  Ca  Ca8  1  0.36  0.21  0.56  1.0
  Ca  Ca9  1  0.38  0.78  0.49  1.0
  Ca  Ca10  1  0.4  0.19  0.46  1.0
  Ca  Ca11  1  0.4  0.57  0.49  1.0
  Ca  Ca12  1  0.27  0.47  0.23  1.0
  Ca  Ca13  1  0.36  0.55  0.52  1.0
  Nb  Nb14  1  0.52  0.47  0.07  1.0
  Nb  Nb15  1  0.24  0.49  0.95  1.0
  Si  Si16  1  0.67  0.49  0.46  1.0
  Si  Si17  1  0.7  0.47  0.5  1.0
  Si  Si18  1  0.08  0.47  0.56  1.0
  Si  Si19  1  0.06  0.49  0.51  1.0
  N  N20  1  0.4  0.98  0.16  1.0
  N  N21  1  0.26  0.49  0.68  1.0
  N  N22  1  0.49  0.99  0.94  1.0
  N  N23  1  0.11  0.07  0.33  1.0
  N  N24  1  0.18  0.47  0.02  1.0
  N  N25  1  0.48  0.49  0.26  1.0
  N  N26  1  0.11  0.87  0.33  1.0
  N  N27  1  0.65  0.89  0.69  1.0
  N  N28  1  0.28  0.47  0.76  1.0
  N  N29  1  0.27  0.98  0.08  1.0
  N  N30  1  0.49  0.47  0.34  1.0
  N  N31  1  0.65  0.09  0.69  1.0
  N  N32  1  0.35  0.98  0.85  1.0
  N  N33  1  0.58  0.49  0.0  1.0
  N  N34  1  0.27  0.01  0.08  1.0
  N  N35  1  0.49  0.96  0.94  1.0
  N  N36  1  0.4  0.0  0.16  1.0
  N  N37  1  0.35  0.96  0.85  1.0

data_Ca7NbSi2N9
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.07
_cell_length_b   9.02
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.97
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca7NbSi2N9
_chemical_formula_sum   'Ca14 Nb2 Si4 N18'
_cell_volume   545.16
_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  0.72  0.49  1.0
  Ca  Ca1  2  0.48  0.02  0.57  1.0
  Ca  Ca2  2  0.48  0.02  0.42  1.0
  Ca  Ca3  2  0.48  0.05  0.23  1.0
  Ca  Ca4  2  0.48  0.05  0.79  1.0
  Ca  Ca5  2  0.49  0.02  0.21  1.0
  Ca  Ca6  2  0.49  0.02  0.78  1.0
  Nb  Nb7  2  0.36  0.44  0.51  1.0
  Si  Si8  2  0.18  0.01  0.51  1.0
  Si  Si9  2  0.21  0.05  0.49  1.0
  N  N10  2  0.23  0.82  0.09  1.0
  N  N11  2  0.23  0.82  0.89  1.0
  N  N12  2  0.3  0.51  0.49  1.0
  N  N13  2  0.39  0.17  0.51  1.0
  N  N14  2  0.39  0.57  0.02  1.0
  N  N15  2  0.39  0.57  0.99  1.0
  N  N16  2  0.4  0.25  0.49  1.0
  N  N17  2  0.47  0.35  0.0  1.0
  N  N18  2  0.47  0.35  0.98  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Nb Nb Si Si Si Si N N N N N N N N N N N N N N N N N N