# generated using pymatgen
data_K2Ca5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92593266
_cell_length_b   7.92593266
_cell_length_c   16.82938710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ca5N4
_chemical_formula_sum   'K8 Ca20 N16'
_cell_volume   1057.22897295
_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
  K  K0  1  0.08134113  0.91865887  0.25000000  1.0
  K  K1  1  0.41865887  0.91865887  0.75000000  1.0
  K  K2  1  0.08134113  0.58134113  0.75000000  1.0
  K  K3  1  0.41865887  0.58134113  0.25000000  1.0
  K  K4  1  0.91865887  0.08134113  0.75000000  1.0
  K  K5  1  0.58134113  0.08134113  0.25000000  1.0
  K  K6  1  0.91865887  0.41865887  0.25000000  1.0
  K  K7  1  0.58134113  0.41865887  0.75000000  1.0
  Ca  Ca8  1  0.75000000  0.75000000  0.40959855  1.0
  Ca  Ca9  1  0.75000000  0.75000000  0.90959855  1.0
  Ca  Ca10  1  0.25000000  0.25000000  0.59040145  1.0
  Ca  Ca11  1  0.25000000  0.25000000  0.09040145  1.0
  Ca  Ca12  1  0.13423591  0.57827524  0.43391962  1.0
  Ca  Ca13  1  0.36576409  0.57827524  0.93391962  1.0
  Ca  Ca14  1  0.13423591  0.92172476  0.93391962  1.0
  Ca  Ca15  1  0.36576409  0.92172476  0.43391962  1.0
  Ca  Ca16  1  0.57827524  0.13423591  0.93391962  1.0
  Ca  Ca17  1  0.92172476  0.13423591  0.43391962  1.0
  Ca  Ca18  1  0.57827524  0.36576409  0.43391962  1.0
  Ca  Ca19  1  0.92172476  0.36576409  0.93391962  1.0
  Ca  Ca20  1  0.86576409  0.42172476  0.56608038  1.0
  Ca  Ca21  1  0.63423591  0.42172476  0.06608038  1.0
  Ca  Ca22  1  0.86576409  0.07827524  0.06608038  1.0
  Ca  Ca23  1  0.63423591  0.07827524  0.56608038  1.0
  Ca  Ca24  1  0.42172476  0.86576409  0.06608038  1.0
  Ca  Ca25  1  0.07827524  0.86576409  0.56608038  1.0
  Ca  Ca26  1  0.42172476  0.63423591  0.56608038  1.0
  Ca  Ca27  1  0.07827524  0.63423591  0.06608038  1.0
  N  N28  1  0.63442791  0.05284736  0.41755790  1.0
  N  N29  1  0.86557209  0.05284736  0.91755790  1.0
  N  N30  1  0.63442791  0.44715264  0.91755790  1.0
  N  N31  1  0.86557209  0.44715264  0.41755790  1.0
  N  N32  1  0.05284736  0.63442791  0.91755790  1.0
  N  N33  1  0.44715264  0.63442791  0.41755790  1.0
  N  N34  1  0.05284736  0.86557209  0.41755790  1.0
  N  N35  1  0.44715264  0.86557209  0.91755790  1.0
  N  N36  1  0.36557209  0.94715264  0.58244210  1.0
  N  N37  1  0.13442791  0.94715264  0.08244210  1.0
  N  N38  1  0.36557209  0.55284736  0.08244210  1.0
  N  N39  1  0.13442791  0.55284736  0.58244210  1.0
  N  N40  1  0.94715264  0.36557209  0.08244210  1.0
  N  N41  1  0.55284736  0.36557209  0.58244210  1.0
  N  N42  1  0.94715264  0.13442791  0.58244210  1.0
  N  N43  1  0.55284736  0.13442791  0.08244210  1.0