data_CsY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsY3
_chemical_formula_sum   'Cs2 Y6'
_cell_volume   311.3
_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
  Cs  Cs0  1  0.0  0.49  0.48  1.0
  Cs  Cs1  1  0.89  0.25  0.45  1.0
  Y  Y2  1  0.0  0.05  0.45  1.0
  Y  Y3  1  0.12  0.72  0.45  1.0
  Y  Y4  1  0.88  0.72  0.45  1.0
  Y  Y5  1  0.89  0.69  0.48  1.0
  Y  Y6  1  0.78  0.03  0.48  1.0
  Y  Y7  1  0.01  0.03  0.48  1.0

data_CsY3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.93
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsY3
_chemical_formula_sum   'Cs2 Y6'
_cell_volume   311.3
_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
  Cs  Cs0  2  0.02  0.55  0.12  1.0
  Y  Y1  2  0.02  0.33  0.65  1.0
  Y  Y2  2  0.02  0.45  0.32  1.0
  Y  Y3  2  0.02  0.56  0.65  1.0

Cs Cs Y Y Y Y Y Y