# generated using pymatgen
data_FeNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84388228
_cell_length_b   6.84388228
_cell_length_c   5.56404800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNCl3
_chemical_formula_sum   'Fe2 N2 Cl6'
_cell_volume   225.69739659
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  N  N2  1  0.66666700  0.33333300  0.25000000  1.0
  N  N3  1  0.33333300  0.66666700  0.75000000  1.0
  Cl  Cl4  1  0.85129900  0.14870100  0.75000000  1.0
  Cl  Cl5  1  0.85129900  0.70259800  0.75000000  1.0
  Cl  Cl6  1  0.29740200  0.14870100  0.75000000  1.0
  Cl  Cl7  1  0.14870100  0.85129900  0.25000000  1.0
  Cl  Cl8  1  0.14870100  0.29740200  0.25000000  1.0
  Cl  Cl9  1  0.70259800  0.85129900  0.25000000  1.0