data_ZnFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.34
_cell_angle_alpha   107.35
_cell_angle_beta   107.35
_cell_angle_gamma   34.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Mo
_chemical_formula_sum   'Zn1 Fe2 Mo1'
_cell_volume   52.18
_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  Zn3  1  0.41  0.0  0.9  1.0
  Fe  Fe0  1  0.95  0.0  0.04  1.0
  Fe  Fe1  1  0.37  0.0  0.07  1.0
  Mo  Mo2  1  0.92  0.0  0.18  1.0

data_ZnFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.34
_cell_length_c   4.75
_cell_angle_alpha   107.35
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Mo
_chemical_formula_sum   'Zn1 Fe2 Mo1'
_cell_volume   52.18
_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  0.9  0.41  1.0
  Fe  Fe1  1  0.0  0.04  0.95  1.0
  Fe  Fe2  1  0.0  0.07  0.37  1.0
  Mo  Mo3  1  0.0  0.18  0.92  1.0

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