data_SrHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.47
_cell_length_c   9.47
_cell_angle_alpha   22.12
_cell_angle_beta   22.12
_cell_angle_gamma   22.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2As
_chemical_formula_sum   'Sr1 Hf2 As1'
_cell_volume   105.66
_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
  Sr  Sr3  1  0.0  0.0  0.41  1.0
  Hf  Hf1  1  0.0  0.0  0.38  1.0
  Hf  Hf2  1  0.0  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.48  1.0

data_SrHf2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.29
_cell_length_b   3.63
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   102.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrHf2As
_chemical_formula_sum   'Sr2 Hf4 As2'
_cell_volume   211.31
_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
  Sr  Sr0  2  -0.0  0.0  0.59  1.0
  Hf  Hf1  2  -0.0  0.0  0.62  1.0
  Hf  Hf2  2  -0.0  0.0  0.69  1.0
  As  As3  2  -0.0  0.0  0.52  1.0

Sr Hf Hf As
Sr Hf Hf As 0 1 o o o 0 3 o o o 1 2 o o o 