# generated using pymatgen
data_Ca7TlN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62427493
_cell_length_b   11.63538085
_cell_length_c   11.99684181
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7TlN4
_chemical_formula_sum   'Ca14 Tl2 N8'
_cell_volume   505.90464909
_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
  Ca  Ca0  1  0.00053918  0.73350744  0.43183171  1.0
  Ca  Ca1  1  0.00053918  0.26649256  0.56816829  1.0
  Ca  Ca2  1  0.99946082  0.23350744  0.06816829  1.0
  Ca  Ca3  1  0.99946082  0.76649256  0.93183171  1.0
  Ca  Ca4  1  0.50039112  0.73214374  0.67399684  1.0
  Ca  Ca5  1  0.50039112  0.26785626  0.32600316  1.0
  Ca  Ca6  1  0.49960888  0.23214374  0.82600316  1.0
  Ca  Ca7  1  0.49960888  0.76785626  0.17399684  1.0
  Ca  Ca8  1  0.50059294  0.50000000  0.50000000  1.0
  Ca  Ca9  1  0.49940706  0.00000000  0.00000000  1.0
  Ca  Ca10  1  0.00051054  0.47515194  0.73415477  1.0
  Ca  Ca11  1  0.00051054  0.52484806  0.26584523  1.0
  Ca  Ca12  1  0.99948946  0.97515194  0.76584523  1.0
  Ca  Ca13  1  0.99948946  0.02484806  0.23415477  1.0
  Tl  Tl14  1  0.50617274  0.00000000  0.50000000  1.0
  Tl  Tl15  1  0.49382726  0.50000000  0.00000000  1.0
  N  N16  1  0.00057068  0.62758081  0.60370596  1.0
  N  N17  1  0.00057068  0.37241919  0.39629404  1.0
  N  N18  1  0.99942932  0.12758081  0.89629404  1.0
  N  N19  1  0.99942932  0.87241919  0.10370596  1.0
  N  N20  1  0.50055065  0.64376821  0.33352379  1.0
  N  N21  1  0.50055065  0.35623179  0.66647621  1.0
  N  N22  1  0.49944935  0.14376821  0.16647621  1.0
  N  N23  1  0.49944935  0.85623179  0.83352379  1.0