# generated using pymatgen
data_TiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44043836
_cell_length_b   6.44048743
_cell_length_c   3.45930500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99962519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeAs
_chemical_formula_sum   'Ti3 Fe3 As3'
_cell_volume   124.26685046
_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  -0.00001907  0.40679658  0.50000000  1.0
  Ti  Ti1  1  0.59331342  0.59327616  0.50000000  1.0
  Ti  Ti2  1  0.40668876  0.99994300  0.50000000  1.0
  Fe  Fe3  1  -0.00001262  0.74325283  -0.00000000  1.0
  Fe  Fe4  1  0.25677104  0.25676135  -0.00000000  1.0
  Fe  Fe5  1  0.74323227  0.99997882  -0.00000000  1.0
  As  As6  1  0.33334470  0.66669967  -0.00000000  1.0
  As  As7  1  0.66667575  0.33332205  -0.00000000  1.0
  As  As8  1  0.00000675  -0.00002947  0.50000000  1.0