data_CaLa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   136.0
_cell_angle_beta   136.0
_cell_angle_gamma   63.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Au
_chemical_formula_sum   'Ca1 La2 Au1'
_cell_volume   120.11
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.37  0.0  0.68  1.0
  La  La3  1  0.0  0.0  0.36  1.0
  Au  Au0  1  0.0  0.37  0.68  1.0

data_CaLa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   6.32
_cell_angle_alpha   112.0
_cell_angle_beta   112.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Au
_chemical_formula_sum   'Ca1 La2 Au1'
_cell_volume   120.11
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.36  0.36  0.36  1.0
  La  La2  1  0.68  0.31  0.31  1.0
  Au  Au3  1  0.31  0.68  0.31  1.0

Ca La La Au
Ca La La Au 0 2 o o o 1 2 o o o 2 3 o o o 