data_MgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2
_chemical_formula_sum   'Mg2 Mo4'
_cell_volume   101.44
_cell_formula_units_Z   2
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  0.0  0.0  0.08  1.0
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Mo  Mo2  1  0.0  0.68  0.37  1.0
  Mo  Mo3  1  0.32  0.34  0.65  1.0
  Mo  Mo4  1  0.32  0.34  0.06  1.0
  Mo  Mo5  1  0.0  0.68  0.78  1.0

data_MgMo2
_symmetry_space_group_name_H-M   C2
_cell_length_a   8.04
_cell_length_b   4.64
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   MgMo2
_chemical_formula_sum   'Mg4 Mo8'
_cell_volume   202.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, y, -z'
  3  'x+1/2, y+1/2, z'
  4  '-x+1/2, y+1/2, -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  4  0.0  0.0  0.14  1.0
  Mo  Mo1  4  0.16  0.84  0.85  1.0
  Mo  Mo2  4  0.17  0.85  0.44  1.0

Mg Mg Mo Mo Mo Mo