data_Mg5Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   92.99
_cell_angle_beta   92.99
_cell_angle_gamma   153.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Mo4
_chemical_formula_sum   'Mg5 Mo4'
_cell_volume   163.46
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.31  0.31  0.0  1.0
  Mg  Mg2  1  0.33  0.67  0.65  1.0
  Mg  Mg3  1  0.67  0.33  0.65  1.0
  Mg  Mg4  1  0.67  0.67  0.65  1.0
  Mo  Mo5  1  0.0  0.5  0.0  1.0
  Mo  Mo6  1  0.0  0.46  0.0  1.0
  Mo  Mo7  1  0.5  0.0  0.0  1.0
  Mo  Mo8  1  0.46  0.0  0.0  1.0

data_Mg5Mo4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.3
_cell_length_b   14.08
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg5Mo4
_chemical_formula_sum   'Mg10 Mo8'
_cell_volume   326.93
_cell_formula_units_Z   2
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  0.15  0.17  0.65  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Mg  Mg2  2  0.19  0.5  0.0  1.0
  Mg  Mg3  2  0.48  0.5  0.65  1.0
  Mo  Mo4  4  0.25  0.25  0.0  1.0
  Mo  Mo5  4  0.27  0.27  0.0  1.0

Mg Mg Mg Mg Mg Mo Mo Mo Mo