data_Mn2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   131.66
_cell_angle_beta   131.66
_cell_angle_gamma   70.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ReSi
_chemical_formula_sum   'Mn2 Re1 Si1'
_cell_volume   49.85
_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  0.84  0.0  0.83  1.0
  Mn  Mn1  1  0.0  0.0  0.67  1.0
  Re  Re2  1  0.0  0.84  0.83  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Mn2ReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.5
_cell_angle_alpha   114.17
_cell_angle_beta   114.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ReSi
_chemical_formula_sum   'Mn2 Re1 Si1'
_cell_volume   49.85
_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  0.67  0.67  0.67  1.0
  Mn  Mn1  1  0.83  0.99  0.99  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.99  0.83  0.99  1.0

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