data_Y3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   149.68
_cell_angle_beta   125.63
_cell_angle_gamma   63.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cl
_chemical_formula_sum   'Y3 Cl1'
_cell_volume   115.34
_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
  Y  Y1  1  0.0  0.0  0.21  1.0
  Y  Y2  1  0.0  0.0  0.59  1.0
  Y  Y3  1  0.72  0.0  0.38  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Y3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   6.01
_cell_length_c   6.57
_cell_angle_alpha   117.19
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cl
_chemical_formula_sum   'Y3 Cl1'
_cell_volume   115.34
_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
  Y  Y0  1  0.0  0.38  0.66  1.0
  Y  Y1  1  0.0  0.59  0.59  1.0
  Y  Y2  1  1.0  0.21  0.21  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Y Y Y Cl
Y Y Y Cl 0 3 o o o 1 2 - o o 