data_MgSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiMo2
_chemical_formula_sum   'Mg1 Si1 Mo2'
_cell_volume   64.94
_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  0.22  1.0
  Si  Si3  1  0.65  0.0  0.57  1.0
  Mo  Mo1  1  0.65  0.0  0.68  1.0
  Mo  Mo2  1  0.0  0.0  0.51  1.0

data_MgSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiMo2
_chemical_formula_sum   'Mg1 Si1 Mo2'
_cell_volume   64.94
_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  0.22  1.0
  Si  Si1  1  0.65  0.0  0.57  1.0
  Mo  Mo2  1  0.0  0.0  0.51  1.0
  Mo  Mo3  1  0.65  0.0  0.68  1.0

Mg Si Mo Mo
Mg Si Mo Mo 0 0 o + o 0 0 + o o 0 1 - o o 0 3 o o o 1 3 + o o 1 2 o o o 