data_HfCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.92
_cell_angle_alpha   97.22
_cell_angle_beta   97.22
_cell_angle_gamma   38.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuAs2
_chemical_formula_sum   'Hf1 Cu1 As2'
_cell_volume   71.13
_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  0.47  0.0  0.3  1.0
  Cu  Cu2  1  0.85  0.0  0.64  1.0
  As  As0  1  0.78  0.0  0.48  1.0
  As  As1  1  0.24  0.0  0.28  1.0

data_HfCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.92
_cell_length_c   5.43
_cell_angle_alpha   97.22
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuAs2
_chemical_formula_sum   'Hf1 Cu1 As2'
_cell_volume   71.13
_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  0.0  0.3  0.47  1.0
  Cu  Cu1  1  0.0  0.64  0.85  1.0
  As  As2  1  0.0  0.28  0.24  1.0
  As  As3  1  0.0  0.48  0.78  1.0

Hf Cu As As
Hf Cu As As 0 3 o o o 1 2 o o o 