data_ScIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   140.76
_cell_angle_beta   140.76
_cell_angle_gamma   56.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2As
_chemical_formula_sum   'Sc1 In2 As1'
_cell_volume   89.27
_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  In1  1  0.0  0.04  0.68  1.0
  In  In2  1  0.04  0.0  0.68  1.0
  As  As0  1  0.0  0.0  0.35  1.0

data_ScIn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   118.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIn2As
_chemical_formula_sum   'Sc2 In4 As2'
_cell_volume   178.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  In  In1  4  0.02  0.02  0.37  1.0
  As  As2  2  0.0  0.0  0.65  1.0

Sc In In As