data_Ca2YCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   5.53
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YCl
_chemical_formula_sum   'Ca2 Y1 Cl1'
_cell_volume   145.61
_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  0.66  0.0  0.61  1.0
  Ca  Ca1  1  0.62  0.76  0.55  1.0
  Y  Y3  1  0.78  0.76  0.93  1.0
  Cl  Cl2  1  0.8  0.0  0.42  1.0

data_Ca2YCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.53
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YCl
_chemical_formula_sum   'Ca2 Y1 Cl1'
_cell_volume   145.61
_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  0.62  0.76  0.55  1.0
  Ca  Ca1  1  0.66  0.0  0.61  1.0
  Y  Y2  1  0.78  0.76  0.93  1.0
  Cl  Cl3  1  0.8  0.0  0.42  1.0

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