data_ScMn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   19.53
_cell_angle_beta   19.53
_cell_angle_gamma   19.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Si
_chemical_formula_sum   'Sc1 Mn2 Si1'
_cell_volume   60.35
_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  Sc2  1  0.0  0.0  0.53  1.0
  Mn  Mn0  1  0.0  0.0  0.59  1.0
  Mn  Mn1  1  0.0  0.0  0.46  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_ScMn2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMn2Si
_chemical_formula_sum   'Sc2 Mn4 Si2'
_cell_volume   120.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.47  1.0
  Mn  Mn1  2  -0.0  0.0  0.41  1.0
  Mn  Mn2  2  -0.0  0.0  0.54  1.0
  Si  Si3  2  -0.0  0.0  0.0  1.0

Sc Mn Mn Si