data_SrCa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.9
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Au
_chemical_formula_sum   'Sr1 Ca2 Au1'
_cell_volume   137.28
_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
  Sr  Sr3  1  0.85  0.0  0.12  1.0
  Ca  Ca1  1  0.56  0.0  0.57  1.0
  Ca  Ca2  1  0.87  0.95  0.11  1.0
  Au  Au0  1  0.7  0.95  0.04  1.0

data_SrCa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.9
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Au
_chemical_formula_sum   'Sr1 Ca2 Au1'
_cell_volume   137.28
_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
  Sr  Sr0  1  0.85  0.0  0.12  1.0
  Ca  Ca1  1  0.56  0.0  0.57  1.0
  Ca  Ca2  1  0.87  0.95  0.11  1.0
  Au  Au3  1  0.7  0.95  0.04  1.0

Sr Ca Ca Au
Sr Ca Ca Au 0 2 o - o 0 1 o o o 0 3 o - o 1 1 + o o 1 1 o + o 1 2 o - o 1 3 o - + 2 3 o o o 