# generated using pymatgen
data_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07089570
_cell_length_b   4.07089570
_cell_length_c   10.36541400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeAs
_chemical_formula_sum   'Li4 Fe4 As4'
_cell_volume   148.76379749
_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
  Li  Li0  1  0.66666700  0.33333300  0.35802000  1
  Li  Li1  1  0.33333300  0.66666700  0.64198000  1
  Li  Li2  1  0.00000000  0.00000000  0.74785500  1
  Li  Li3  1  0.00000000  0.00000000  0.25214500  1
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe5  1  0.66666700  0.33333300  0.86816900  1
  Fe  Fe6  1  0.33333300  0.66666700  0.13183100  1
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1
  As  As8  1  0.66666700  0.33333300  0.10703800  1
  As  As9  1  0.33333300  0.66666700  0.89296200  1
  As  As10  1  0.66666700  0.33333300  0.61481600  1
  As  As11  1  0.33333300  0.66666700  0.38518400  1
