data_ScReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.84
_cell_angle_alpha   103.26
_cell_angle_beta   103.26
_cell_angle_gamma   48.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReAs2
_chemical_formula_sum   'Sc1 Re1 As2'
_cell_volume   71.13
_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
  Re  Re2  1  0.0  0.0  0.82  1.0
  As  As0  1  0.76  0.0  0.05  1.0
  As  As1  1  0.24  0.0  0.6  1.0

data_ScReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.1
_cell_length_c   5.84
_cell_angle_alpha   103.26
_cell_angle_beta   90.0
_cell_angle_gamma   114.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReAs2
_chemical_formula_sum   'Sc1 Re1 As2'
_cell_volume   71.13
_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
  Re  Re1  1  0.0  1.0  0.18  1.0
  As  As2  1  0.0  0.24  0.95  1.0
  As  As3  1  0.0  0.76  0.4  1.0

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