data_Mn5Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Re
_chemical_formula_sum   'Mn5 Re1'
_cell_volume   71.63
_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  0.14  0.97  0.99  1.0
  Mn  Mn1  1  0.28  0.31  0.0  1.0
  Mn  Mn2  1  0.86  0.97  0.99  1.0
  Mn  Mn3  1  0.28  0.0  0.99  1.0
  Mn  Mn4  1  0.0  0.63  0.0  1.0
  Re  Re5  1  0.0  0.0  0.0  1.0

data_Mn5Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.55
_cell_length_b   3.99
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn5Re
_chemical_formula_sum   'Mn5 Re1'
_cell_volume   71.63
_cell_formula_units_Z   1
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  1  -0.0  0.0  0.63  1.0
  Mn  Mn1  1  0.14  0.0  0.97  1.0
  Mn  Mn2  1  0.28  0.0  0.0  1.0
  Mn  Mn3  1  0.28  0.0  0.31  1.0
  Mn  Mn4  1  0.86  0.0  0.97  1.0
  Re  Re5  1  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Mn Re
Mn Mn Mn Mn Mn Re 0 3 o + o 0 1 o + + 0 4 o o + 1 5 o o o 1 3 o o - 2 5 + + + 3 4 o - + 4 5 o + o 