# generated using pymatgen
data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17683466
_cell_length_b   8.17683466
_cell_length_c   4.85958600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.83793682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca3N6
_chemical_formula_sum   'Li4 Ca6 N12'
_cell_volume   278.97869937
_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  0.33932800  0.66067200  0.50000000  1
  Li  Li1  1  0.33932800  0.66067200  0.00000000  1
  Li  Li2  1  0.66067200  0.33932800  0.50000000  1
  Li  Li3  1  0.66067200  0.33932800  0.00000000  1
  Ca  Ca4  1  0.31837800  0.31837800  0.75000000  1
  Ca  Ca5  1  0.68162200  0.68162200  0.25000000  1
  Ca  Ca6  1  0.00334100  0.67864600  0.75000000  1
  Ca  Ca7  1  0.32135400  0.99665900  0.25000000  1
  Ca  Ca8  1  0.99665900  0.32135400  0.25000000  1
  Ca  Ca9  1  0.67864600  0.00334100  0.75000000  1
  N  N10  1  0.46110000  0.11370600  0.75000000  1
  N  N11  1  0.88629400  0.53890000  0.25000000  1
  N  N12  1  0.53890000  0.88629400  0.25000000  1
  N  N13  1  0.11370600  0.46110000  0.75000000  1
  N  N14  1  0.93155700  0.33482800  0.75000000  1
  N  N15  1  0.66517200  0.06844300  0.25000000  1
  N  N16  1  0.06844300  0.66517200  0.25000000  1
  N  N17  1  0.33482800  0.93155700  0.75000000  1
  N  N18  1  0.65799100  0.56535000  0.75000000  1
  N  N19  1  0.43465000  0.34200900  0.25000000  1
  N  N20  1  0.34200900  0.43465000  0.25000000  1
  N  N21  1  0.56535000  0.65799100  0.75000000  1
