data_CaYCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   145.85
_cell_angle_beta   109.95
_cell_angle_gamma   80.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCl2
_chemical_formula_sum   'Ca1 Y1 Cl2'
_cell_volume   110.08
_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  Y3  1  0.0  0.0  0.57  1.0
  Cl  Cl1  1  0.0  0.43  0.19  1.0
  Cl  Cl2  1  0.76  0.0  0.38  1.0

data_CaYCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   70.05
_cell_angle_beta   72.92
_cell_angle_gamma   72.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCl2
_chemical_formula_sum   'Ca1 Y1 Cl2'
_cell_volume   110.08
_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  0.57  0.0  0.43  1.0
  Cl  Cl2  1  0.19  -0.0  0.24  1.0
  Cl  Cl3  1  0.63  0.76  0.62  1.0

Ca Y Cl Cl