data_CaYCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCu2
_chemical_formula_sum   'Ca1 Y1 Cu2'
_cell_volume   89.77
_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  0.14  1.0
  Y  Y3  1  0.73  0.73  0.2  1.0
  Cu  Cu1  1  0.73  0.73  0.44  1.0
  Cu  Cu2  1  0.0  0.0  0.53  1.0

data_CaYCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaYCu2
_chemical_formula_sum   'Ca2 Y2 Cu4'
_cell_volume   179.55
_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
  Ca  Ca0  2  0.0  0.0  0.14  1.0
  Y  Y1  2  0.23  0.5  0.2  1.0
  Cu  Cu2  2  0.0  0.0  0.53  1.0
  Cu  Cu3  2  0.23  0.5  0.44  1.0

Ca Y Cu Cu
Ca Y Cu Cu 0 1 - - o 1 2 o o o 2 3 + + o 