data_Mo3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Se
_chemical_formula_sum   'Mo3 Se1'
_cell_volume   65.93
_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
  Mo  Mo0  1  0.6  0.0  0.53  1.0
  Mo  Mo1  1  0.0  0.0  0.4  1.0
  Mo  Mo2  1  0.6  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mo3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Se
_chemical_formula_sum   'Mo3 Se1'
_cell_volume   65.93
_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
  Mo  Mo0  1  0.0  0.0  0.4  1.0
  Mo  Mo1  1  0.6  0.0  0.26  1.0
  Mo  Mo2  1  0.6  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mo Mo Mo Se
Mo Mo Mo Se 0 1 + o o 1 2 - o o 2 3 + o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 