# generated using pymatgen
data_Ca4SeN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.87533825
_cell_length_b   3.63757606
_cell_length_c   13.40125465
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4SeN4
_chemical_formula_sum   'Ca16 Se4 N16'
_cell_volume   627.64805881
_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
  Ca  Ca0  1  0.00682305  0.25000000  0.11589042  1.0
  Ca  Ca1  1  0.50682305  0.25000000  0.38410958  1.0
  Ca  Ca2  1  0.99317695  0.75000000  0.88410958  1.0
  Ca  Ca3  1  0.49317695  0.75000000  0.61589042  1.0
  Ca  Ca4  1  0.76760893  0.25000000  0.03153680  1.0
  Ca  Ca5  1  0.26760893  0.25000000  0.46846320  1.0
  Ca  Ca6  1  0.23239107  0.75000000  0.96846320  1.0
  Ca  Ca7  1  0.73239107  0.75000000  0.53153680  1.0
  Ca  Ca8  1  0.45881291  0.25000000  0.86778006  1.0
  Ca  Ca9  1  0.95881291  0.25000000  0.63221994  1.0
  Ca  Ca10  1  0.54118709  0.75000000  0.13221994  1.0
  Ca  Ca11  1  0.04118709  0.75000000  0.36778006  1.0
  Ca  Ca12  1  0.24201766  0.25000000  0.74137519  1.0
  Ca  Ca13  1  0.74201766  0.25000000  0.75862481  1.0
  Ca  Ca14  1  0.75798234  0.75000000  0.25862481  1.0
  Ca  Ca15  1  0.25798234  0.75000000  0.24137519  1.0
  Se  Se16  1  0.36553600  0.25000000  0.08762768  1.0
  Se  Se17  1  0.86553600  0.25000000  0.41237232  1.0
  Se  Se18  1  0.63446400  0.75000000  0.91237232  1.0
  Se  Se19  1  0.13446400  0.75000000  0.58762768  1.0
  N  N20  1  0.66777175  0.25000000  0.16544453  1.0
  N  N21  1  0.16777175  0.25000000  0.33455547  1.0
  N  N22  1  0.33222825  0.75000000  0.83455547  1.0
  N  N23  1  0.83222825  0.75000000  0.66544453  1.0
  N  N24  1  0.13221828  0.25000000  0.87748127  1.0
  N  N25  1  0.63221828  0.25000000  0.62251873  1.0
  N  N26  1  0.86778172  0.75000000  0.12251873  1.0
  N  N27  1  0.36778172  0.75000000  0.37748127  1.0
  N  N28  1  0.09333269  0.25000000  0.96804076  1.0
  N  N29  1  0.59333269  0.25000000  0.53195924  1.0
  N  N30  1  0.90666731  0.75000000  0.03195924  1.0
  N  N31  1  0.40666731  0.75000000  0.46804076  1.0
  N  N32  1  0.61021436  0.25000000  0.24927883  1.0
  N  N33  1  0.11021436  0.25000000  0.25072117  1.0
  N  N34  1  0.38978564  0.75000000  0.75072117  1.0
  N  N35  1  0.88978564  0.75000000  0.74927883  1.0