data_LaHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.45
_cell_angle_alpha   106.85
_cell_angle_beta   106.85
_cell_angle_gamma   35.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2As
_chemical_formula_sum   'La1 Hf2 As1'
_cell_volume   93.67
_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
  La  La3  1  0.48  0.0  0.59  1.0
  Hf  Hf1  1  0.24  0.0  0.06  1.0
  Hf  Hf2  1  0.73  0.0  0.13  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaHf2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.45
_cell_length_c   5.58
_cell_angle_alpha   106.85
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2As
_chemical_formula_sum   'La1 Hf2 As1'
_cell_volume   93.67
_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
  La  La0  1  0.0  0.59  0.48  1.0
  Hf  Hf1  1  0.0  0.06  0.24  1.0
  Hf  Hf2  1  0.0  0.13  0.73  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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