data_BaScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   32.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCu2
_chemical_formula_sum   'Ba1 Sc1 Cu2'
_cell_volume   102.58
_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
  Ba  Ba0  1  0.08  0.0  0.59  1.0
  Sc  Sc3  1  0.0  0.0  0.17  1.0
  Cu  Cu1  1  0.0  0.0  0.78  1.0
  Cu  Cu2  1  0.08  0.0  0.17  1.0

data_BaScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.15
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCu2
_chemical_formula_sum   'Ba1 Sc1 Cu2'
_cell_volume   102.58
_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
  Ba  Ba0  1  0.41  0.08  0.41  1.0
  Sc  Sc1  1  0.83  0.0  0.83  1.0
  Cu  Cu2  1  0.22  0.0  0.22  1.0
  Cu  Cu3  1  0.83  0.08  0.83  1.0

Ba Sc Cu Cu
Ba Sc Cu Cu 0 2 o o o 1 3 o o o 