data_LaCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Au
_chemical_formula_sum   'La1 Cr2 Au1'
_cell_volume   70.23
_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  0.0  1.0
  Cr  Cr1  1  0.52  0.97  0.42  1.0
  Cr  Cr2  1  0.52  0.03  0.42  1.0
  Au  Au0  1  0.04  0.0  0.0  1.0

data_LaCr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   106.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Au
_chemical_formula_sum   'La1 Cr2 Au1'
_cell_volume   70.23
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.42  0.52  0.03  1.0
  Cr  Cr2  1  0.42  0.52  0.97  1.0
  Au  Au3  1  0.0  0.04  0.0  1.0

La Cr Cr Au
La Cr Cr Au 0 3 o o o 1 2 o + o 