data_Hf4As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   97.01
_cell_angle_beta   97.01
_cell_angle_gamma   139.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4As5
_chemical_formula_sum   'Hf4 As5'
_cell_volume   179.09
_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  Hf5  1  0.0  0.2  0.0  1.0
  Hf  Hf6  1  0.0  0.59  0.0  1.0
  Hf  Hf7  1  0.59  0.0  0.0  1.0
  Hf  Hf8  1  0.2  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.38  0.62  0.32  1.0
  As  As2  1  0.62  0.38  0.32  1.0
  As  As3  1  0.77  0.77  0.0  1.0
  As  As4  1  0.62  0.62  0.32  1.0

data_Hf4As5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   12.43
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   110.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4As5
_chemical_formula_sum   'Hf8 As10'
_cell_volume   358.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.21  0.0  1.0
  Hf  Hf1  4  0.4  0.4  0.0  1.0
  As  As2  4  0.32  0.38  0.32  1.0
  As  As3  2  0.0  0.0  0.0  1.0
  As  As4  2  0.2  0.5  0.32  1.0
  As  As5  2  0.23  0.0  -0.0  1.0

Hf Hf Hf Hf As As As As As