data_ScMnSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   138.09
_cell_angle_beta   136.69
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnSn2
_chemical_formula_sum   'Sc1 Mn1 Sn2'
_cell_volume   83.61
_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  Sc1  1  0.0  0.0  0.45  1.0
  Mn  Mn0  1  0.0  0.1  0.01  1.0
  Sn  Sn2  1  0.0  0.1  0.88  1.0
  Sn  Sn3  1  0.0  0.0  0.31  1.0

data_ScMnSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.2
_cell_length_c   5.69
_cell_angle_alpha   111.65
_cell_angle_beta   110.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnSn2
_chemical_formula_sum   'Sc1 Mn1 Sn2'
_cell_volume   83.61
_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  0.55  0.55  0.55  1.0
  Mn  Mn1  1  0.99  0.09  0.09  1.0
  Sn  Sn2  1  0.12  0.22  0.22  1.0
  Sn  Sn3  1  0.69  0.69  0.69  1.0

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