data_Sr2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.81
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   45.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoAu
_chemical_formula_sum   'Sr2 Mo1 Au1'
_cell_volume   127.48
_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  Sr2  1  0.05  0.0  0.7  1.0
  Sr  Sr3  1  0.33  0.0  0.97  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.69  0.0  0.83  1.0

data_Sr2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.81
_cell_length_c   7.81
_cell_angle_alpha   100.05
_cell_angle_beta   90.0
_cell_angle_gamma   112.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoAu
_chemical_formula_sum   'Sr2 Mo1 Au1'
_cell_volume   127.48
_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  0.0  0.67  0.03  1.0
  Sr  Sr1  1  0.0  0.95  0.3  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.31  0.17  1.0

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