data_Ca2ScCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   135.33
_cell_angle_beta   135.33
_cell_angle_gamma   65.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCu
_chemical_formula_sum   'Ca2 Sc1 Cu1'
_cell_volume   108.24
_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  0.0  0.3  0.55  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.11  1.0
  Cu  Cu2  1  0.3  0.0  0.55  1.0

data_Ca2ScCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.06
_cell_angle_alpha   112.34
_cell_angle_beta   112.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCu
_chemical_formula_sum   'Ca2 Sc1 Cu1'
_cell_volume   108.24
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.25  0.55  0.25  1.0
  Sc  Sc2  1  0.11  0.11  0.11  1.0
  Cu  Cu3  1  0.55  0.25  0.25  1.0

Ca Ca Sc Cu
Ca Ca Sc Cu 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 