data_LaCrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   132.01
_cell_angle_beta   132.01
_cell_angle_gamma   70.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrAu2
_chemical_formula_sum   'La1 Cr1 Au2'
_cell_volume   85.68
_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  0.2  0.0  0.21  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.43  1.0
  Au  Au1  1  0.0  0.2  0.21  1.0

data_LaCrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.41
_cell_angle_alpha   113.99
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrAu2
_chemical_formula_sum   'La1 Cr1 Au2'
_cell_volume   85.68
_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  0.79  0.0  0.99  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.57  0.0  0.57  1.0
  Au  Au3  1  0.99  0.2  0.99  1.0

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