data_MgScSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScSn2
_chemical_formula_sum   'Mg1 Sc1 Sn2'
_cell_volume   94.96
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Sn  Sn2  1  0.56  0.0  0.01  1.0
  Sn  Sn3  1  0.56  0.0  0.65  1.0

data_MgScSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScSn2
_chemical_formula_sum   'Mg1 Sc1 Sn2'
_cell_volume   94.96
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Sn  Sn2  1  0.56  0.0  0.01  1.0
  Sn  Sn3  1  0.56  0.0  0.65  1.0

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