data_Mn2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   136.34
_cell_angle_beta   113.2
_cell_angle_gamma   83.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SbSe
_chemical_formula_sum   'Mn2 Sb1 Se1'
_cell_volume   78.42
_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  0.78  0.05  1.0
  Mn  Mn1  1  0.87  0.0  0.72  1.0
  Sb  Sb2  1  0.0  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mn2SbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   66.8
_cell_angle_beta   68.17
_cell_angle_gamma   68.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SbSe
_chemical_formula_sum   'Mn2 Sb1 Se1'
_cell_volume   78.42
_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  0.05  0.0  0.73  1.0
  Mn  Mn1  1  0.85  0.87  0.28  1.0
  Sb  Sb2  1  0.77  0.0  0.23  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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