data_CaY2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   136.14
_cell_angle_beta   136.14
_cell_angle_gamma   63.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Cu
_chemical_formula_sum   'Ca1 Y2 Cu1'
_cell_volume   110.14
_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
  Y  Y2  1  0.0  0.0  0.22  1.0
  Y  Y3  1  0.0  0.3  0.61  1.0
  Cu  Cu1  1  0.3  0.0  0.61  1.0

data_CaY2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.15
_cell_angle_alpha   111.93
_cell_angle_beta   111.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Cu
_chemical_formula_sum   'Ca1 Y2 Cu1'
_cell_volume   110.14
_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
  Y  Y1  1  0.69  0.3  0.69  1.0
  Y  Y2  1  0.78  0.0  0.78  1.0
  Cu  Cu3  1  0.39  0.0  0.69  1.0

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