data_Cs3Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.19
_cell_length_b   10.19
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Ca
_chemical_formula_sum   'Cs6 Ca2'
_cell_volume   716.63
_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
  Cs  Cs0  1  0.65  0.53  0.99  1.0
  Cs  Cs1  1  0.54  0.53  0.99  1.0
  Cs  Cs2  1  0.1  0.77  0.99  1.0
  Cs  Cs3  1  0.45  0.3  0.98  1.0
  Cs  Cs4  1  0.55  0.3  0.98  1.0
  Cs  Cs5  1  0.0  0.06  0.98  1.0
  Ca  Ca6  1  0.1  0.94  0.98  1.0
  Ca  Ca7  1  0.0  0.88  0.99  1.0

data_Cs3Ca
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.97
_cell_length_b   10.19
_cell_length_c   10.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cs3Ca
_chemical_formula_sum   'Cs6 Ca2'
_cell_volume   716.63
_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
  Cs  Cs0  2  0.49  0.4  0.88  1.0
  Cs  Cs1  2  0.49  0.5  0.88  1.0
  Cs  Cs2  2  0.49  0.95  0.64  1.0
  Ca  Ca3  2  0.49  0.05  0.53  1.0

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