data_Mn4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   99.25
_cell_angle_beta   99.25
_cell_angle_gamma   132.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Se
_chemical_formula_sum   'Mn4 Se1'
_cell_volume   57.98
_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  0.31  0.1  0.0  1.0
  Mn  Mn1  1  0.1  0.41  0.0  1.0
  Mn  Mn2  1  0.55  0.76  0.77  1.0
  Mn  Mn3  1  0.76  0.45  0.77  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Mn4Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   80.75
_cell_angle_beta   66.36
_cell_angle_gamma   66.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Se
_chemical_formula_sum   'Mn4 Se1'
_cell_volume   57.98
_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  0.1  -0.0  0.22  1.0
  Mn  Mn1  1  0.41  -0.0  0.69  1.0
  Mn  Mn2  1  0.68  0.77  0.31  1.0
  Mn  Mn3  1  0.99  0.77  0.78  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Se
Mn Mn Mn Mn Se 0 4 o o o 0 3 o o - 0 3 - - - 1 3 - o - 1 4 o o o 2 4 + + + 2 3 o o o 3 4 + + + 