data_Ca2YCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38
_cell_length_b   10.38
_cell_length_c   10.38
_cell_angle_alpha   20.86
_cell_angle_beta   20.86
_cell_angle_gamma   20.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YCl
_chemical_formula_sum   'Ca2 Y1 Cl1'
_cell_volume   124.29
_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  0.03  1.0
  Ca  Ca1  1  0.0  0.0  0.43  1.0
  Y  Y3  1  0.0  0.0  0.23  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2YCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   3.76
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   102.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YCl
_chemical_formula_sum   'Ca4 Y2 Cl2'
_cell_volume   248.59
_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  2  -0.0  0.0  0.97  1.0
  Ca  Ca1  2  0.0  0.0  0.57  1.0
  Y  Y2  2  -0.0  0.0  0.77  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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