data_ScMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   104.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnSe2
_chemical_formula_sum   'Sc1 Mn1 Se2'
_cell_volume   79.45
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.89  0.0  0.28  1.0
  Se  Se2  1  0.62  0.74  0.56  1.0
  Se  Se3  1  0.15  0.74  0.0  1.0

data_ScMnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   6.78
_cell_angle_alpha   104.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnSe2
_chemical_formula_sum   'Sc1 Mn1 Se2'
_cell_volume   79.45
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.11  0.72  1.0
  Se  Se2  1  0.26  0.38  0.44  1.0
  Se  Se3  1  0.26  0.85  1.0  1.0

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