data_Mn2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.45
_cell_angle_alpha   99.48
_cell_angle_beta   99.48
_cell_angle_gamma   33.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeRe
_chemical_formula_sum   'Mn2 Fe1 Re1'
_cell_volume   47.81
_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  Mn1  1  0.58  0.0  0.39  1.0
  Mn  Mn2  1  0.1  0.0  1.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.84  0.0  0.19  1.0

data_Mn2FeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.42
_cell_length_c   4.45
_cell_angle_alpha   99.48
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeRe
_chemical_formula_sum   'Mn2 Fe1 Re1'
_cell_volume   47.81
_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  0.42  0.61  1.0
  Mn  Mn1  1  0.0  0.9  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.16  0.81  1.0

Mn Mn Fe Re
Mn Mn Fe Re 0 3 o o o 1 2 o o + 2 3 - o o 