data_ScMn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   4.22
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Ge
_chemical_formula_sum   'Sc1 Mn2 Ge1'
_cell_volume   61.81
_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
  Sc  Sc3  1  0.89  0.0  0.59  1.0
  Mn  Mn1  1  0.3  0.0  0.15  1.0
  Mn  Mn2  1  0.17  0.11  0.91  1.0
  Ge  Ge0  1  0.41  0.11  0.62  1.0

data_ScMn2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.22
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Ge
_chemical_formula_sum   'Sc1 Mn2 Ge1'
_cell_volume   61.81
_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
  Sc  Sc0  1  0.89  0.0  0.59  1.0
  Mn  Mn1  1  0.17  0.11  0.91  1.0
  Mn  Mn2  1  0.3  0.0  0.15  1.0
  Ge  Ge3  1  0.41  0.11  0.62  1.0

Sc Mn Mn Ge
Sc Mn Mn Ge 0 3 o o o 0 3 + o o 0 2 + o o 1 2 o o - 2 3 o o o 