data_Na2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoSe
_chemical_formula_sum   'Na2 Mo1 Se1'
_cell_volume   93.29
_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
  Na  Na1  1  0.0  0.0  0.39  1.0
  Na  Na2  1  0.62  0.62  0.73  1.0
  Mo  Mo0  1  0.62  0.62  0.05  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

data_Na2MoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2MoSe
_chemical_formula_sum   'Na4 Mo2 Se2'
_cell_volume   186.57
_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
  Na  Na0  2  0.0  0.0  0.39  1.0
  Na  Na1  2  0.12  0.5  0.73  1.0
  Mo  Mo2  2  0.12  0.5  0.05  1.0
  Se  Se3  2  0.0  0.0  0.92  1.0

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