# generated using pymatgen
data_Ca7TlN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62367916
_cell_length_b   11.63362188
_cell_length_c   12.00796098
_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   506.21376510
_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  0.00031433  0.73356589  0.43144415  1.0
  Ca  Ca1  1  0.00031433  0.26643411  0.56855585  1.0
  Ca  Ca2  1  -0.00031433  0.23356589  0.06855585  1.0
  Ca  Ca3  1  -0.00031433  0.76643411  0.93144415  1.0
  Ca  Ca4  1  0.49991385  0.73292602  0.67365395  1.0
  Ca  Ca5  1  0.49991385  0.26707398  0.32634605  1.0
  Ca  Ca6  1  0.50008615  0.23292602  0.82634605  1.0
  Ca  Ca7  1  0.50008615  0.76707398  0.17365395  1.0
  Ca  Ca8  1  0.50027445  0.50000000  0.50000000  1.0
  Ca  Ca9  1  0.49972555  0.00000000  -0.00000000  1.0
  Ca  Ca10  1  -0.00000527  0.47571597  0.73393862  1.0
  Ca  Ca11  1  -0.00000527  0.52428403  0.26606138  1.0
  Ca  Ca12  1  0.00000527  0.97571597  0.76606138  1.0
  Ca  Ca13  1  0.00000527  0.02428403  0.23393862  1.0
  Tl  Tl14  1  0.50707179  0.00000000  0.50000000  1.0
  Tl  Tl15  1  0.49292821  0.50000000  -0.00000000  1.0
  N  N16  1  -0.00000512  0.62810819  0.60324340  1.0
  N  N17  1  -0.00000512  0.37189181  0.39675660  1.0
  N  N18  1  0.00000512  0.12810819  0.89675660  1.0
  N  N19  1  0.00000512  0.87189181  0.10324340  1.0
  N  N20  1  0.50018379  0.64326119  0.33341231  1.0
  N  N21  1  0.50018379  0.35673881  0.66658769  1.0
  N  N22  1  0.49981621  0.14326119  0.16658769  1.0
  N  N23  1  0.49981621  0.85673881  0.83341231  1.0