data_Hf2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.73
_cell_angle_alpha   105.11
_cell_angle_beta   105.11
_cell_angle_gamma   37.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoAs
_chemical_formula_sum   'Hf2 Mo1 As1'
_cell_volume   74.21
_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  Hf1  1  0.49  0.0  0.43  1.0
  Hf  Hf2  1  0.12  0.0  0.19  1.0
  Mo  Mo3  1  0.44  0.0  0.36  1.0
  As  As0  1  0.34  0.0  0.4  1.0

data_Hf2MoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.73
_cell_length_c   5.2
_cell_angle_alpha   105.11
_cell_angle_beta   108.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoAs
_chemical_formula_sum   'Hf2 Mo1 As1'
_cell_volume   74.21
_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  0.19  0.12  1.0
  Hf  Hf1  1  0.0  0.43  0.49  1.0
  Mo  Mo2  1  0.0  0.36  0.44  1.0
  As  As3  1  0.0  0.4  0.34  1.0

Hf Hf Mo As
Hf Hf Mo As 0 2 o o o 1 3 o o o 2 3 o o o 