data_Mn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   6.1
_cell_angle_alpha   119.44
_cell_angle_beta   119.44
_cell_angle_gamma   28.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Se
_chemical_formula_sum   'Mn4 Se2'
_cell_volume   79.41
_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  0.96  0.0  0.84  1.0
  Mn  Mn1  1  0.78  0.0  0.71  1.0
  Mn  Mn2  1  0.99  0.0  0.55  1.0
  Mn  Mn3  1  0.81  0.0  0.41  1.0
  Se  Se4  1  0.47  0.0  0.68  1.0
  Se  Se5  1  0.3  0.0  0.57  1.0

data_Mn2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.78
_cell_length_b   5.61
_cell_length_c   5.92
_cell_angle_alpha   63.81
_cell_angle_beta   76.4
_cell_angle_gamma   75.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mn2Se
_chemical_formula_sum   'Mn4 Se2'
_cell_volume   79.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.15  0.28  1.0
  Mn  Mn1  2  0.0  0.18  0.42  1.0
  Se  Se2  2  0.0  0.47  0.45  1.0

Mn Mn Mn Mn Se Se
Mn Mn Mn Mn Se Se 0 1 o o o 2 3 o o o 4 5 o o o 