# generated using pymatgen
data_TiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34085627
_cell_length_b   6.34085627
_cell_length_c   3.58954967
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeAs
_chemical_formula_sum   'Ti3 Fe3 As3'
_cell_volume   124.98745268
_cell_formula_units_Z   3
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
  Ti  Ti0  1  0.00000000  0.41046900  0.50000000  1
  Ti  Ti1  1  0.58953100  0.58953100  0.50000000  1
  Ti  Ti2  1  0.41046900  0.00000000  0.50000000  1
  Fe  Fe3  1  0.00000000  0.75006200  0.00000000  1
  Fe  Fe4  1  0.24993800  0.24993800  0.00000000  1
  Fe  Fe5  1  0.75006200  0.00000000  0.00000000  1
  As  As6  1  0.33333300  0.66666700  0.00000000  1
  As  As7  1  0.66666700  0.33333300  0.00000000  1
  As  As8  1  0.00000000  0.00000000  0.50000000  1
