data_LiHfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.65
_cell_length_c   3.27
_cell_angle_alpha   77.21
_cell_angle_beta   69.84
_cell_angle_gamma   32.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfAs
_chemical_formula_sum   'Li1 Hf1 As1'
_cell_volume   54.96
_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
  Li  Li2  1  0.02  0.57  0.79  1.0
  Hf  Hf1  1  0.02  0.57  0.67  1.0
  As  As0  1  0.02  0.57  0.09  1.0

data_LiHfAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   10.55
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   128.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHfAs
_chemical_formula_sum   'Li2 Hf2 As2'
_cell_volume   109.92
_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
  Li  Li0  2  0.29  0.5  0.81  1.0
  Hf  Hf1  2  0.17  0.5  0.7  1.0
  As  As2  2  0.09  0.0  0.11  1.0

Li Hf As
Li Hf As 0 1 o o o 0 2 o o + 