data_Ca2OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2OsN3
_chemical_formula_sum   'Ca8 Os4 N12'
_cell_volume   361.55
_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
  Ca  Ca0  1  0.78  0.48  0.71  1.0
  Ca  Ca1  1  0.78  0.52  0.33  1.0
  Ca  Ca2  1  0.78  0.13  0.69  1.0
  Ca  Ca3  1  0.78  0.87  0.35  1.0
  Ca  Ca4  1  0.78  0.09  0.94  1.0
  Ca  Ca5  1  0.78  0.91  0.1  1.0
  Ca  Ca6  1  0.78  0.52  0.92  1.0
  Ca  Ca7  1  0.78  0.48  0.12  1.0
  Os  Os8  1  0.78  0.36  0.17  1.0
  Os  Os9  1  0.78  0.64  0.87  1.0
  Os  Os10  1  0.78  0.24  0.15  1.0
  Os  Os11  1  0.78  0.76  0.89  1.0
  N  N12  1  0.78  0.27  0.71  1.0
  N  N13  1  0.78  0.73  0.33  1.0
  N  N14  1  0.78  0.34  0.69  1.0
  N  N15  1  0.78  0.66  0.35  1.0
  N  N16  1  0.78  0.25  0.41  1.0
  N  N17  1  0.78  0.75  0.62  1.0
  N  N18  1  0.78  0.36  0.4  1.0
  N  N19  1  0.78  0.64  0.64  1.0
  N  N20  1  0.17  0.22  0.03  1.0
  N  N21  1  0.17  0.78  0.01  1.0
  N  N22  1  0.39  0.78  0.01  1.0
  N  N23  1  0.39  0.22  0.03  1.0

data_Ca2OsN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.57
_cell_length_b   6.07
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.28
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2OsN3
_chemical_formula_sum   'Ca8 Os4 N12'
_cell_volume   361.55
_cell_formula_units_Z   4
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  0.09  0.59  0.08  1.0
  Ca  Ca1  2  0.13  0.63  0.33  1.0
  Ca  Ca2  2  0.48  0.98  0.31  1.0
  Ca  Ca3  2  0.48  0.98  0.9  1.0
  Os  Os4  2  0.24  0.74  0.87  1.0
  Os  Os5  2  0.36  0.86  0.85  1.0
  N  N6  2  0.22  0.33  0.99  1.0
  N  N7  2  0.22  0.11  0.99  1.0
  N  N8  2  0.25  0.75  0.6  1.0
  N  N9  2  0.27  0.77  0.31  1.0
  N  N10  2  0.34  0.84  0.33  1.0
  N  N11  2  0.36  0.86  0.62  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Os Os Os Os N N N N N N N N N N N N
Ca Ca Ca Ca Ca Ca Ca Ca Os Os Os Os N N N N N N N N N N N N 0 14 o o o 1 15 o o o 2 12 o o o 3 13 o o o 4 22 o - + 4 11 o - o 4 5 o - + 4 20 + o + 5 22 o o o 5 10 o + o 5 20 + + o 6 9 o o o 7 8 o o o 8 10 o o o 9 11 o o o 12 14 o o o 13 15 o o o 16 18 o o o 17 19 o o o 20 23 o o o 21 22 o o o 