data_MgScIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.68
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   35.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScIn2
_chemical_formula_sum   'Mg1 Sc1 In2'
_cell_volume   95.61
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.66  0.0  0.79  1.0
  In  In0  1  0.53  0.0  0.4  1.0
  In  In1  1  0.79  0.0  0.18  1.0

data_MgScIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.45
_cell_length_c   5.68
_cell_angle_alpha   100.4
_cell_angle_beta   90.0
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScIn2
_chemical_formula_sum   'Mg1 Sc1 In2'
_cell_volume   95.61
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.34  0.21  1.0
  In  In2  1  0.0  0.21  0.82  1.0
  In  In3  1  0.0  0.47  0.6  1.0

Mg Sc In In