data_MnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   112.95
_cell_angle_beta   112.95
_cell_angle_gamma   102.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSe2
_chemical_formula_sum   'Mn2 Se4'
_cell_volume   120.81
_cell_formula_units_Z   2
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  0.07  1.0
  Mn  Mn1  1  0.0  0.0  0.69  1.0
  Se  Se2  1  0.86  0.13  0.0  1.0
  Se  Se3  1  0.13  0.86  0.38  1.0
  Se  Se4  1  0.85  0.86  0.0  1.0
  Se  Se5  1  0.14  0.13  0.38  1.0

data_MnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   102.72
_cell_angle_beta   112.95
_cell_angle_gamma   112.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSe2
_chemical_formula_sum   'Mn2 Se4'
_cell_volume   120.81
_cell_formula_units_Z   2
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  0.07  0.0  0.0  1.0
  Mn  Mn1  1  0.69  0.0  0.0  1.0
  Se  Se2  1  0.0  0.86  0.13  1.0
  Se  Se3  1  0.0  0.85  0.86  1.0
  Se  Se4  1  0.38  0.14  0.13  1.0
  Se  Se5  1  0.38  0.13  0.86  1.0

Mn Mn Se Se Se Se