data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   59.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca3N6
_chemical_formula_sum   'Li4 Ca6 N12'
_cell_volume   278.79
_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
  Li  Li0  1  0.4  0.0  0.43  1.0
  Li  Li1  1  0.4  0.0  0.0  1.0
  Li  Li2  1  0.81  0.0  0.43  1.0
  Li  Li3  1  0.81  0.0  0.0  1.0
  Ca  Ca4  1  0.1  0.54  0.65  1.0
  Ca  Ca5  1  0.1  0.46  0.22  1.0
  Ca  Ca6  1  0.9  0.71  0.65  1.0
  Ca  Ca7  1  0.9  0.29  0.22  1.0
  Ca  Ca8  1  0.31  0.29  0.22  1.0
  Ca  Ca9  1  0.31  0.71  0.65  1.0
  N  N10  1  0.64  0.28  0.65  1.0
  N  N11  1  0.64  0.72  0.22  1.0
  N  N12  1  0.57  0.72  0.22  1.0
  N  N13  1  0.57  0.28  0.65  1.0
  N  N14  1  0.88  0.07  0.65  1.0
  N  N15  1  0.88  0.93  0.22  1.0
  N  N16  1  0.33  0.93  0.22  1.0
  N  N17  1  0.33  0.07  0.65  1.0
  N  N18  1  0.44  0.91  0.65  1.0
  N  N19  1  0.44  0.09  0.22  1.0
  N  N20  1  0.76  0.09  0.22  1.0
  N  N21  1  0.76  0.91  0.65  1.0

data_Li2Ca3N6
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   8.06
_cell_length_c   8.17
_cell_angle_alpha   119.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca3N6
_chemical_formula_sum   'Li4 Ca6 N12'
_cell_volume   278.79
_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
  Li  Li0  1  -0.0  0.0  0.19  1.0
  Li  Li1  1  -0.0  0.0  0.6  1.0
  Li  Li2  1  0.57  0.0  0.19  1.0
  Li  Li3  1  0.57  0.0  0.6  1.0
  Ca  Ca4  1  0.35  0.29  0.39  1.0
  Ca  Ca5  1  0.35  0.29  0.98  1.0
  Ca  Ca6  1  0.35  0.46  0.36  1.0
  Ca  Ca7  1  0.78  0.54  0.44  1.0
  Ca  Ca8  1  0.78  0.71  0.41  1.0
  Ca  Ca9  1  0.78  0.71  0.81  1.0
  N  N10  1  0.35  0.09  0.33  1.0
  N  N11  1  0.35  0.09  0.65  1.0
  N  N12  1  0.35  0.72  0.08  1.0
  N  N13  1  0.35  0.72  0.15  1.0
  N  N14  1  0.35  0.93  0.05  1.0
  N  N15  1  0.35  0.93  0.61  1.0
  N  N16  1  0.78  0.07  0.19  1.0
  N  N17  1  0.78  0.07  0.74  1.0
  N  N18  1  0.78  0.28  0.64  1.0
  N  N19  1  0.78  0.28  0.72  1.0
  N  N20  1  0.78  0.91  0.15  1.0
  N  N21  1  0.78  0.91  0.46  1.0

Li Li Li Li Ca Ca Ca Ca Ca Ca N N N N N N N N N N N N