data_CaScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.62
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   97.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCu2
_chemical_formula_sum   'Ca1 Sc1 Cu2'
_cell_volume   78.8
_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
  Ca  Ca0  1  0.5  0.0  0.27  1.0
  Sc  Sc3  1  0.24  0.31  0.95  1.0
  Cu  Cu1  1  0.21  0.31  0.87  1.0
  Cu  Cu2  1  0.83  0.0  0.56  1.0

data_CaScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.62
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   97.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCu2
_chemical_formula_sum   'Ca1 Sc1 Cu2'
_cell_volume   78.8
_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
  Ca  Ca0  1  0.5  0.0  0.27  1.0
  Sc  Sc1  1  0.24  0.31  0.95  1.0
  Cu  Cu2  1  0.21  0.31  0.87  1.0
  Cu  Cu3  1  0.83  0.0  0.56  1.0

Ca Sc Cu Cu