data_Ca3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Y
_chemical_formula_sum   'Ca6 Y2'
_cell_volume   309.25
_cell_formula_units_Z   2
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  0.24  0.65  1.0
  Ca  Ca1  1  0.85  0.45  0.65  1.0
  Ca  Ca2  1  0.15  0.45  0.65  1.0
  Ca  Ca3  1  0.79  0.33  0.55  1.0
  Ca  Ca4  1  0.94  0.12  0.55  1.0
  Ca  Ca5  1  0.65  0.12  0.55  1.0
  Y  Y6  1  0.0  0.38  0.55  1.0
  Y  Y7  1  0.79  0.19  0.65  1.0

data_Ca3Y
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.2
_cell_length_b   7.59
_cell_length_c   7.59
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Y
_chemical_formula_sum   'Ca6 Y2'
_cell_volume   309.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.25  0.83  1.0
  Ca  Ca1  2  0.45  0.4  0.05  1.0
  Ca  Ca2  2  0.45  0.54  0.83  1.0
  Y  Y3  2  0.45  0.6  0.1  1.0

Ca Ca Ca Ca Ca Ca Y Y
Ca Ca Ca Ca Ca Ca Y Y 0 4 - o o 0 6 o o o 1 3 o o o 2 6 o o o 3 7 o o o 5 7 o o o 