data_ScIn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.49
_cell_angle_alpha   98.94
_cell_angle_beta   98.94
_cell_angle_gamma   34.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Mo
_chemical_formula_sum   'Sc1 In2 Mo1'
_cell_volume   82.17
_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  0.0  0.0  0.0  1.0
  In  In0  1  0.75  0.0  0.98  1.0
  In  In1  1  0.24  0.0  0.44  1.0
  Mo  Mo2  1  0.5  0.0  0.71  1.0

data_ScIn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.17
_cell_length_c   5.49
_cell_angle_alpha   98.94
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Mo
_chemical_formula_sum   'Sc1 In2 Mo1'
_cell_volume   82.17
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.25  0.02  1.0
  In  In2  1  0.0  0.76  0.56  1.0
  Mo  Mo3  1  0.0  0.5  0.29  1.0

Sc In In Mo