# generated using pymatgen
data_TiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64445296
_cell_length_b   3.64445404
_cell_length_c   12.04348028
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000883
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs
_chemical_formula_sum   'Ti4 As4'
_cell_volume   138.53114579
_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
  Ti  Ti0  1  0.33333300  0.66666700  0.11749296  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.61749296  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.88250704  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.38250704  1.0
  As  As4  1  -0.00000000  -0.00000000  0.00000000  1.0
  As  As5  1  -0.00000000  -0.00000000  0.50000000  1.0
  As  As6  1  0.33333300  0.66666700  0.75000000  1.0
  As  As7  1  0.66666700  0.33333300  0.25000000  1.0