data_LaCrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   149.63
_cell_angle_beta   149.63
_cell_angle_gamma   43.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrAu
_chemical_formula_sum   'La1 Cr1 Au1'
_cell_volume   63.71
_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  La2  1  0.0  0.0  0.9  1.0
  Cr  Cr1  1  0.0  0.0  0.19  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_LaCrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   111.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCrAu
_chemical_formula_sum   'La2 Cr2 Au2'
_cell_volume   127.43
_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
  La  La0  2  0.4  0.5  0.9  1.0
  Cr  Cr1  2  0.19  0.0  0.19  1.0
  Au  Au2  2  0.32  0.0  0.32  1.0

La Cr Au