data_Zn2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2FeMo
_chemical_formula_sum   'Zn2 Fe1 Mo1'
_cell_volume   56.3
_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  0.33  0.94  0.28  1.0
  Zn  Zn3  1  0.33  0.06  0.28  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.67  0.0  0.0  1.0

data_Zn2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   114.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2FeMo
_chemical_formula_sum   'Zn2 Fe1 Mo1'
_cell_volume   56.3
_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  0.28  0.33  0.06  1.0
  Zn  Zn1  1  0.28  0.33  0.94  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.67  0.0  1.0

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