[CIF]
data_CaSc2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39379492
_cell_length_b   3.31749196
_cell_length_c   8.42668956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.58018378
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Cu
_chemical_formula_sum   'Ca1 Sc2 Cu1'
_cell_volume   94.87028434
_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  3.34258167  0.00000000  4.62497845  1
  Cu  Cu1  1  1.62872510  1.65874598  6.66025804  1
  Sc  Sc2  1  -0.07954951  0.00000000  8.02560053  1
  Sc  Sc3  1  1.68251203  1.65874598  1.75480689  1
[/CIF]
