data_Sr3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   6.19
_cell_angle_alpha   92.32
_cell_angle_beta   92.32
_cell_angle_gamma   81.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Sc2N4
_chemical_formula_sum   'Sr6 Sc4 N8'
_cell_volume   330.28
_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
  Sr  Sr0  1  0.81  0.26  0.42  1.0
  Sr  Sr1  1  0.18  0.26  0.67  1.0
  Sr  Sr2  1  0.01  0.74  0.76  1.0
  Sr  Sr3  1  0.65  0.74  0.51  1.0
  Sr  Sr4  1  0.33  0.92  0.64  1.0
  Sr  Sr5  1  0.5  0.08  0.55  1.0
  Sc  Sc6  1  0.97  0.92  0.63  1.0
  Sc  Sc7  1  0.69  0.92  0.64  1.0
  Sc  Sc8  1  0.86  0.08  0.55  1.0
  Sc  Sc9  1  0.13  0.08  0.54  1.0
  N  N10  1  0.7  0.82  0.13  1.0
  N  N11  1  0.96  0.82  0.15  1.0
  N  N12  1  0.13  0.18  0.05  1.0
  N  N13  1  0.87  0.18  0.04  1.0
  N  N14  1  0.33  0.3  0.69  1.0
  N  N15  1  0.33  0.3  0.58  1.0
  N  N16  1  0.5  0.7  0.49  1.0
  N  N17  1  0.49  0.7  0.6  1.0

data_Sr3Sc2N4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.19
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   81.29
_cell_angle_beta   87.68
_cell_angle_gamma   87.68
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sr3Sc2N4
_chemical_formula_sum   'Sr6 Sc4 N8'
_cell_volume   330.28
_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
  Sr  Sr0  2  0.33  0.1  0.74  1.0
  Sr  Sr1  2  0.42  0.26  0.26  1.0
  Sr  Sr2  2  0.45  0.42  0.92  1.0
  Sc  Sc3  2  0.45  0.78  0.92  1.0
  Sc  Sc4  2  0.46  0.05  0.92  1.0
  N  N5  2  0.04  0.21  0.18  1.0
  N  N6  2  0.05  0.95  0.18  1.0
  N  N7  2  0.4  0.42  0.3  1.0
  N  N8  2  0.49  0.58  0.7  1.0

Sr Sr Sr Sr Sr Sr Sc Sc Sc Sc N N N N N N N N