data_ScMn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Si
_chemical_formula_sum   'Sc1 Mn2 Si1'
_cell_volume   54.42
_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  0.98  0.0  0.43  1.0
  Mn  Mn0  1  0.98  0.0  0.79  1.0
  Mn  Mn1  1  0.0  0.0  0.44  1.0
  Si  Si3  1  0.0  0.0  0.35  1.0

data_ScMn2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScMn2Si
_chemical_formula_sum   'Sc1 Mn2 Si1'
_cell_volume   54.43
_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
  Sc  Sc0  1  0.98  0.0  0.43  1.0
  Mn  Mn1  1  0.0  0.0  0.44  1.0
  Mn  Mn2  1  0.98  0.0  0.79  1.0
  Si  Si3  1  0.0  0.0  0.35  1.0

Sc Mn Mn Si