data_Ca3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.34
_cell_length_b   13.34
_cell_length_c   13.34
_cell_angle_alpha   159.37
_cell_angle_beta   159.37
_cell_angle_gamma   29.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cl
_chemical_formula_sum   'Ca6 Cl2'
_cell_volume   294.82
_cell_formula_units_Z   2
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  0.39  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.39  0.0  1.0
  Ca  Ca2  1  0.39  0.0  0.45  1.0
  Ca  Ca3  1  0.0  0.39  0.45  1.0
  Ca  Ca4  1  0.0  0.0  0.2  1.0
  Ca  Ca5  1  0.0  0.0  0.61  1.0
  Cl  Cl6  1  0.0  0.0  0.58  1.0
  Cl  Cl7  1  0.0  0.0  0.24  1.0

data_Ca3Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   13.34
_cell_angle_alpha   90.0
_cell_angle_beta   104.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Cl
_chemical_formula_sum   'Ca12 Cl4'
_cell_volume   589.65
_cell_formula_units_Z   4
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  4  0.19  0.19  0.39  1.0
  Ca  Ca1  4  0.19  0.19  0.94  1.0
  Ca  Ca2  2  0.0  0.0  0.39  1.0
  Ca  Ca3  2  0.0  0.0  0.8  1.0
  Cl  Cl4  2  0.0  0.0  0.42  1.0
  Cl  Cl5  2  0.0  0.0  0.76  1.0

Ca Ca Ca Ca Ca Ca Cl Cl
Ca Ca Ca Ca Ca Ca Cl Cl 0 6 o o - 0 5 o o - 1 6 o o - 1 5 o o - 2 7 o o o 2 4 o o o 2 3 o o o 3 7 o o o 3 4 o o o 4 7 o o o 5 6 o o o 