data_Mn7Se6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73
_cell_length_b   9.73
_cell_length_c   9.73
_cell_angle_alpha   32.35
_cell_angle_beta   32.35
_cell_angle_gamma   32.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Se6
_chemical_formula_sum   'Mn7 Se6'
_cell_volume   234.48
_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  0.6  1.0  1.0
  Mn  Mn1  1  0.38  0.2  1.0  1.0
  Mn  Mn2  1  0.62  0.2  1.0  1.0
  Mn  Mn3  1  0.0  0.4  0.64  1.0
  Mn  Mn4  1  0.38  0.8  0.64  1.0
  Mn  Mn5  1  0.62  0.8  0.64  1.0
  Mn  Mn6  1  0.0  0.0  0.0  1.0
  Se  Se7  1  0.0  0.0  0.84  1.0
  Se  Se8  1  0.0  0.0  0.8  1.0
  Se  Se9  1  0.0  0.0  0.49  1.0
  Se  Se10  1  0.0  0.0  0.15  1.0
  Se  Se11  1  0.0  0.0  0.51  1.0
  Se  Se12  1  0.0  0.0  0.13  1.0

data_Mn7Se6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   9.73
_cell_angle_alpha   73.83
_cell_angle_beta   73.83
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Se6
_chemical_formula_sum   'Mn7 Se6'
_cell_volume   234.48
_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
  Mn  Mn1  1  0.2  0.36  0.82  1.0
  Mn  Mn2  1  0.2  0.36  0.06  1.0
  Mn  Mn3  1  0.4  0.0  0.6  1.0
  Mn  Mn4  1  0.6  0.36  0.04  1.0
  Mn  Mn5  1  0.8  0.0  0.58  1.0
  Mn  Mn6  1  0.8  0.0  0.82  1.0
  Se  Se7  1  0.0  0.16  0.84  1.0
  Se  Se8  1  0.0  0.2  0.8  1.0
  Se  Se9  1  0.0  0.49  0.51  1.0
  Se  Se10  1  0.0  0.51  0.49  1.0
  Se  Se11  1  0.0  0.85  0.15  1.0
  Se  Se12  1  0.0  0.87  0.13  1.0

Mn Mn Mn Mn Mn Mn Mn Se Se Se Se Se Se
Mn Mn Mn Mn Mn Mn Mn Se Se Se Se Se Se 0 1 o o o 0 11 o + o 0 9 o + o 0 8 o + o 0 7 o + o 1 2 o o o 2 8 + o o 2 7 + o o 3 7 o o o 3 12 o o + 3 6 o o + 3 5 - o o 4 8 o + o 4 7 o + o 4 5 o o o 5 10 + + o 6 12 o o o 6 10 o o o 7 8 o o o 9 11 o o o 10 12 o o o 