data_Ca3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.17
_cell_angle_alpha   90.42
_cell_angle_beta   90.42
_cell_angle_gamma   75.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sc2N4
_chemical_formula_sum   'Ca6 Sc4 N8'
_cell_volume   285.62
_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  0.65  0.15  1.0  1.0
  Ca  Ca1  1  0.22  0.15  0.09  1.0
  Ca  Ca2  1  0.19  0.85  0.18  1.0
  Ca  Ca3  1  0.62  0.85  0.08  1.0
  Ca  Ca4  1  0.44  0.88  0.54  1.0
  Ca  Ca5  1  0.41  0.12  0.63  1.0
  Sc  Sc6  1  0.38  0.95  0.65  1.0
  Sc  Sc7  1  0.5  0.95  0.43  1.0
  Sc  Sc8  1  0.47  0.05  0.52  1.0
  Sc  Sc9  1  0.35  0.05  0.74  1.0
  N  N10  1  0.76  0.83  0.42  1.0
  N  N11  1  0.12  0.83  0.66  1.0
  N  N12  1  0.09  0.17  0.75  1.0
  N  N13  1  0.73  0.17  0.51  1.0
  N  N14  1  0.82  0.29  0.69  1.0
  N  N15  1  0.05  0.29  0.4  1.0
  N  N16  1  0.02  0.71  0.48  1.0
  N  N17  1  0.79  0.71  0.78  1.0

data_Ca3Sc2N4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.17
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   75.8
_cell_angle_beta   89.58
_cell_angle_gamma   89.58
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Sc2N4
_chemical_formula_sum   'Ca6 Sc4 N8'
_cell_volume   285.62
_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  0.7  0.85  1.0
  Ca  Ca1  2  0.09  0.73  0.15  1.0
  Ca  Ca2  2  0.46  0.49  0.12  1.0
  Sc  Sc3  2  0.35  0.43  0.05  1.0
  Sc  Sc4  2  0.43  0.45  0.95  1.0
  N  N5  2  0.31  0.87  0.71  1.0
  N  N6  2  0.34  0.16  0.17  1.0
  N  N7  2  0.4  0.9  0.29  1.0
  N  N8  2  0.42  0.19  0.83  1.0

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