data_Zn2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   150.19
_cell_angle_beta   125.76
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoAu
_chemical_formula_sum   'Zn2 Mo1 Au1'
_cell_volume   64.53
_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
  Zn  Zn2  1  0.0  0.48  0.29  1.0
  Zn  Zn3  1  0.4  0.0  0.35  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0

data_Zn2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.96
_cell_length_c   5.45
_cell_angle_alpha   117.12
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoAu
_chemical_formula_sum   'Zn2 Mo1 Au1'
_cell_volume   64.53
_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
  Zn  Zn0  1  0.0  0.35  0.95  1.0
  Zn  Zn1  1  0.52  0.81  0.81  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.64  0.64  1.0

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