data_LaHfAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   146.93
_cell_angle_beta   131.05
_cell_angle_gamma   60.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfAg2
_chemical_formula_sum   'La1 Hf1 Ag2'
_cell_volume   93.15
_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  0.0  0.0  0.96  1.0
  Hf  Hf2  1  0.74  0.0  0.09  1.0
  Ag  Ag0  1  0.74  0.0  0.25  1.0
  Ag  Ag1  1  0.0  0.0  0.57  1.0

data_LaHfAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.06
_cell_length_c   6.11
_cell_angle_alpha   114.47
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfAg2
_chemical_formula_sum   'La1 Hf1 Ag2'
_cell_volume   93.15
_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  0.96  0.96  1.0
  Hf  Hf1  1  0.0  0.09  0.35  1.0
  Ag  Ag2  1  0.0  0.25  0.51  1.0
  Ag  Ag3  1  0.0  0.57  0.57  1.0

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