data_Sc2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.01
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InAs
_chemical_formula_sum   'Sc2 In1 As1'
_cell_volume   86.7
_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  Sc2  1  0.22  0.0  0.52  1.0
  Sc  Sc3  1  0.29  0.0  0.43  1.0
  In  In1  1  0.25  0.0  0.99  1.0
  As  As0  1  0.36  0.0  0.06  1.0

data_Sc2InAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.06
_cell_length_b   4.01
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2InAs
_chemical_formula_sum   'Sc2 In1 As1'
_cell_volume   86.7
_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  0.22  0.0  0.52  1.0
  Sc  Sc1  1  0.29  0.0  0.43  1.0
  In  In2  1  0.25  0.0  0.99  1.0
  As  As3  1  0.36  0.0  0.06  1.0

Sc Sc In As