data_MnMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.92
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   92.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn1 Mo1 Se2'
_cell_volume   83.06
_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
  Mn  Mn0  1  0.93  0.0  0.82  1.0
  Mo  Mo1  1  0.26  0.96  0.94  1.0
  Se  Se2  1  0.19  0.0  0.52  1.0
  Se  Se3  1  0.98  0.96  0.18  1.0

data_MnMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.92
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   92.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn1 Mo1 Se2'
_cell_volume   83.06
_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
  Mn  Mn0  1  0.93  0.0  0.82  1.0
  Mo  Mo1  1  0.26  0.96  0.94  1.0
  Se  Se2  1  0.19  0.0  0.52  1.0
  Se  Se3  1  0.98  0.96  0.18  1.0

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