data_Sc2MnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.36
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnSe
_chemical_formula_sum   'Sc2 Mn1 Se1'
_cell_volume   69.9
_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  0.61  0.68  0.45  1.0
  Sc  Sc2  1  0.69  0.68  0.76  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.98  0.0  0.11  1.0

data_Sc2MnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.36
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnSe
_chemical_formula_sum   'Sc2 Mn1 Se1'
_cell_volume   69.9
_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  0.61  0.68  0.45  1.0
  Sc  Sc1  1  0.69  0.68  0.76  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.98  0.0  0.11  1.0

Sc Sc Mn Se
Sc2MnSe crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(2) and three equivalent Se(1) atoms. The Sc(1)-Sc(2) bond length is 1.89 Å. There are a spread of Sc(1)-Se(1) bond distances ranging from 2.72-3.38 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Mn(1) atoms. There are a spread of Sc(2)-Mn(1) bond distances ranging from 2.12-2.99 Å. Mn(1) is bonded in a single-bond geometry to three equivalent Sc(2) and one Se(1) atom. The Mn(1)-Se(1) bond length is 0.66 Å. Se(1) is bonded in a single-bond geometry to three equivalent Sc(1) and one Mn(1) atom.