data_HfCrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   143.41
_cell_angle_beta   132.05
_cell_angle_gamma   61.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrAs2
_chemical_formula_sum   'Hf1 Cr1 As2'
_cell_volume   67.08
_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  Hf3  1  0.68  0.0  0.33  1.0
  Cr  Cr2  1  0.0  0.0  0.83  1.0
  As  As0  1  0.0  0.0  0.02  1.0
  As  As1  1  0.0  0.17  0.0  1.0

data_HfCrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.35
_cell_length_c   5.35
_cell_angle_alpha   113.98
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrAs2
_chemical_formula_sum   'Hf1 Cr1 As2'
_cell_volume   67.08
_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  0.35  0.67  0.35  1.0
  Cr  Cr1  1  0.17  0.17  0.17  1.0
  As  As2  1  0.98  0.98  0.98  1.0
  As  As3  1  1.0  0.17  0.17  1.0

Hf Cr As As
Hf Cr As As 0 3 + o + 0 1 + o o 1 3 o o + 1 2 o o + 2 3 o o o 