data_Ca3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cl
_chemical_formula_sum   'Ca6 Cl2'
_cell_volume   304.45
_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  0.85  0.29  0.93  1.0
  Ca  Ca1  1  0.15  0.29  0.93  1.0
  Ca  Ca2  1  0.0  0.08  0.93  1.0
  Ca  Ca3  1  0.8  0.04  0.64  1.0
  Ca  Ca4  1  0.51  0.04  0.64  1.0
  Ca  Ca5  1  0.66  0.25  0.64  1.0
  Cl  Cl6  1  0.66  0.11  0.93  1.0
  Cl  Cl7  1  0.0  0.22  0.64  1.0

data_Ca3Cl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.57
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Cl
_chemical_formula_sum   'Ca6 Cl2'
_cell_volume   304.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.36  0.18  0.87  1.0
  Ca  Ca1  2  0.36  0.33  0.08  1.0
  Ca  Ca2  2  0.36  0.48  0.87  1.0
  Cl  Cl3  2  0.36  0.67  0.06  1.0

Ca Ca Ca Ca Ca Ca Cl Cl