data_ScMn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   2.7
_cell_angle_alpha   101.08
_cell_angle_beta   101.08
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Re
_chemical_formula_sum   'Sc1 Mn2 Re1'
_cell_volume   55.47
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.87  0.04  0.26  1.0
  Mn  Mn1  1  0.87  0.96  0.26  1.0
  Re  Re2  1  0.68  0.0  0.0  1.0

data_ScMn2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   113.49
_cell_angle_beta   101.08
_cell_angle_gamma   101.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Re
_chemical_formula_sum   'Sc1 Mn2 Re1'
_cell_volume   55.47
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.26  0.87  0.96  1.0
  Mn  Mn2  1  0.26  0.87  0.04  1.0
  Re  Re3  1  0.0  0.68  0.0  1.0

Sc Mn Mn Re
Sc Mn Mn Re 0 2 - - o 0 1 - o o 1 2 o - o 1 3 o o o 