data_ScInAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   33.48
_cell_angle_beta   33.48
_cell_angle_gamma   33.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInAs2
_chemical_formula_sum   'Sc1 In1 As2'
_cell_volume   89.57
_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  0.0  0.0  0.78  1.0
  As  As0  1  0.0  0.0  0.61  1.0
  As  As1  1  0.0  0.0  0.95  1.0

data_ScInAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.9
_cell_length_b   3.98
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   109.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScInAs2
_chemical_formula_sum   'Sc2 In2 As4'
_cell_volume   179.14
_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  2  -0.0  0.0  0.22  1.0
  As  As2  2  -0.0  0.0  0.39  1.0
  As  As3  2  -0.0  0.0  0.05  1.0

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