data_ScInAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInAs2
_chemical_formula_sum   'Sc1 In1 As2'
_cell_volume   81.6
_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  In2  1  0.31  0.0  0.0  1.0
  As  As0  1  0.65  0.69  0.83  1.0
  As  As1  1  0.65  0.31  0.83  1.0

data_ScInAs2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScInAs2
_chemical_formula_sum   'Sc1 In1 As2'
_cell_volume   81.62
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.31  1.0
  As  As2  2  0.83  0.31  0.65  1.0

Sc In As As
Sc In As As 0 1 o o o 2 3 o o o 