data_Hf4Ta3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.54
_cell_length_b   12.54
_cell_length_c   12.54
_cell_angle_alpha   164.35
_cell_angle_beta   164.35
_cell_angle_gamma   22.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ta3
_chemical_formula_sum   'Hf4 Ta3'
_cell_volume   143.38
_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  0.0  0.65  1.0
  Hf  Hf1  1  0.0  0.0  0.67  1.0
  Hf  Hf2  1  0.0  0.0  0.94  1.0
  Hf  Hf3  1  0.0  0.0  0.96  1.0
  Ta  Ta4  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.0  0.0  0.87  1.0
  Ta  Ta6  1  0.0  0.0  0.74  1.0

data_Hf4Ta3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4Ta3
_chemical_formula_sum   'Hf8 Ta6'
_cell_volume   286.76
_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  0.04  1.0
  Hf  Hf1  2  0.0  0.0  0.06  1.0
  Hf  Hf2  2  0.0  0.0  0.33  1.0
  Hf  Hf3  2  0.0  0.0  0.35  1.0
  Ta  Ta4  2  0.0  0.0  0.0  1.0
  Ta  Ta5  2  0.0  0.0  0.13  1.0
  Ta  Ta6  2  0.0  0.0  0.26  1.0

Hf Hf Hf Hf Ta Ta Ta
Hf Hf Hf Hf Ta Ta Ta 0 1 o o o 1 6 o o o 2 3 o o o 2 5 o o o 3 4 o o + 