data_SrCaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   151.91
_cell_angle_beta   151.91
_cell_angle_gamma   40.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaCl
_chemical_formula_sum   'Sr1 Ca1 Cl1'
_cell_volume   103.49
_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
  Sr  Sr2  1  0.0  0.0  0.99  1.0
  Ca  Ca0  1  0.0  0.0  0.34  1.0
  Cl  Cl1  1  0.0  0.0  0.83  1.0

data_SrCaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   110.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCaCl
_chemical_formula_sum   'Sr2 Ca2 Cl2'
_cell_volume   206.98
_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
  Sr  Sr0  2  0.49  0.5  0.99  1.0
  Ca  Ca1  2  0.34  0.0  0.34  1.0
  Cl  Cl2  2  0.33  0.5  0.83  1.0

Sr Ca Cl
Sr Ca Cl 0 2 o o o 0 1 o o + 