data_Hf2TiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   38.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAs
_chemical_formula_sum   'Hf2 Ti1 As1'
_cell_volume   76.26
_cell_formula_units_Z   1
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
  Hf  Hf1  1  0.0  0.0  0.28  1.0
  Hf  Hf2  1  0.05  0.0  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.76  1.0
  As  As0  1  0.05  0.0  0.41  1.0

data_Hf2TiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.11
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAs
_chemical_formula_sum   'Hf2 Ti1 As1'
_cell_volume   76.26
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.72  0.0  0.72  1.0
  Hf  Hf1  1  0.77  0.05  0.77  1.0
  Ti  Ti2  1  0.24  0.0  0.24  1.0
  As  As3  1  0.59  0.05  0.59  1.0

Hf Hf Ti As