data_MnSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   39.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSe5
_chemical_formula_sum   'Mn1 Se5'
_cell_volume   119.56
_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  0.31  1.0
  Se  Se1  1  0.25  0.0  0.93  1.0
  Se  Se2  1  0.0  0.0  0.81  1.0
  Se  Se3  1  0.25  0.0  0.44  1.0
  Se  Se4  1  0.0  0.0  0.96  1.0
  Se  Se5  1  0.25  0.0  0.9  1.0

data_MnSe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.5
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSe5
_chemical_formula_sum   'Mn1 Se5'
_cell_volume   119.56
_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  0.69  0.0  0.69  1.0
  Se  Se1  1  0.04  0.0  0.04  1.0
  Se  Se2  1  0.07  0.25  0.07  1.0
  Se  Se3  1  0.1  0.25  0.1  1.0
  Se  Se4  1  0.19  0.0  0.19  1.0
  Se  Se5  1  0.56  0.25  0.56  1.0

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