data_Ca8Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   95.76
_cell_angle_beta   95.76
_cell_angle_gamma   143.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8Y
_chemical_formula_sum   'Ca8 Y1'
_cell_volume   368.38
_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  0.9  0.1  0.74  1.0
  Ca  Ca1  1  0.1  0.9  0.74  1.0
  Ca  Ca2  1  0.82  0.0  0.0  1.0
  Ca  Ca3  1  0.9  0.9  0.74  1.0
  Ca  Ca4  1  0.0  0.82  0.0  1.0
  Ca  Ca5  1  0.9  0.9  0.0  1.0
  Ca  Ca6  1  0.77  0.0  0.0  1.0
  Ca  Ca7  1  0.0  0.77  0.0  1.0
  Y  Y8  1  0.0  0.0  0.0  1.0

data_Ca8Y
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   16.4
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca8Y
_chemical_formula_sum   'Ca16 Y2'
_cell_volume   736.75
_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  4  0.0  0.1  0.26  1.0
  Ca  Ca1  4  0.09  0.09  0.0  1.0
  Ca  Ca2  4  0.11  0.11  0.0  1.0
  Ca  Ca3  2  0.1  0.0  0.0  1.0
  Ca  Ca4  2  0.1  0.0  0.26  1.0
  Y  Y5  2  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Y
Ca Ca Ca Ca Ca Ca Ca Ca Y 0 3 o - o 1 3 - o o 2 6 o o o 4 7 o o o 5 8 + + o 