data_Mg2ZnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.75
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   117.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnMo
_chemical_formula_sum   'Mg2 Zn1 Mo1'
_cell_volume   67.99
_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
  Mg  Mg0  1  0.95  0.33  0.3  1.0
  Mg  Mg1  1  0.95  0.67  0.3  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.82  0.0  0.0  1.0

data_Mg2ZnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.39
_cell_length_c   5.44
_cell_angle_alpha   117.03
_cell_angle_beta   99.9
_cell_angle_gamma   99.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnMo
_chemical_formula_sum   'Mg2 Zn1 Mo1'
_cell_volume   67.99
_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
  Mg  Mg0  1  0.62  0.33  0.28  1.0
  Mg  Mg1  1  0.97  0.67  0.63  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.82  1.0

Mg Mg Zn Mo