data_ScCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.22
_cell_length_c   3.36
_cell_angle_alpha   75.16
_cell_angle_beta   68.14
_cell_angle_gamma   36.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuAs
_chemical_formula_sum   'Sc1 Cu1 As1'
_cell_volume   52.67
_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  0.12  0.61  0.18  1.0
  Cu  Cu1  1  0.12  0.61  0.2  1.0
  As  As0  1  0.12  0.61  0.15  1.0

data_ScCuAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.24
_cell_length_b   9.54
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   129.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCuAs
_chemical_formula_sum   'Sc2 Cu2 As2'
_cell_volume   105.33
_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  0.09  0.0  0.7  1.0
  Cu  Cu1  2  0.07  0.0  0.68  1.0
  As  As2  2  0.12  0.0  0.73  1.0

Sc Cu As
Sc Cu As 0 1 o o o 0 2 o o o 