data_MnSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   8.77
_cell_angle_alpha   21.7
_cell_angle_beta   21.7
_cell_angle_gamma   21.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSbSe2
_chemical_formula_sum   'Mn1 Sb1 Se2'
_cell_volume   80.87
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.84  1.0
  Se  Se2  1  0.0  0.0  0.61  1.0
  Se  Se3  1  0.0  0.0  0.07  1.0

data_MnSbSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   3.3
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnSbSe2
_chemical_formula_sum   'Mn2 Sb2 Se4'
_cell_volume   161.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  -0.0  0.0  0.16  1.0
  Se  Se2  2  -0.0  0.0  0.39  1.0
  Se  Se3  2  0.0  0.0  0.93  1.0

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