data_MnSiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiSe2
_chemical_formula_sum   'Mn1 Si1 Se2'
_cell_volume   78.91
_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  0.0  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.89  0.0  0.33  1.0
  Se  Se2  1  0.89  0.0  0.86  1.0

data_MnSiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiSe2
_chemical_formula_sum   'Mn1 Si1 Se2'
_cell_volume   78.91
_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  0.0  0.0  0.59  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.89  0.0  0.33  1.0
  Se  Se3  1  0.89  0.0  0.86  1.0

Mn Si Se Se
Mn Si Se Se 0 2 - o o 0 3 - o o 1 3 - o - 