data_Hf2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   138.0
_cell_angle_beta   138.0
_cell_angle_gamma   60.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaAs
_chemical_formula_sum   'Hf2 Ga1 As1'
_cell_volume   74.96
_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  Hf2  1  0.98  0.0  0.38  1.0
  Hf  Hf3  1  0.0  0.0  0.77  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.98  0.38  1.0

data_Hf2GaAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   120.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2GaAs
_chemical_formula_sum   'Hf4 Ga2 As2'
_cell_volume   149.92
_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  2  0.0  0.0  0.77  1.0
  Hf  Hf1  2  0.01  0.0  0.4  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.01  0.0  0.4  1.0

Hf Hf Ga As
Hf Hf Ga As 0 3 + - o 1 2 o o + 