data_Li6Ca7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.92
_cell_length_b   11.92
_cell_length_c   11.92
_cell_angle_alpha   34.99
_cell_angle_beta   34.99
_cell_angle_gamma   34.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ca7
_chemical_formula_sum   'Li6 Ca7'
_cell_volume   497.16
_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
  Li  Li7  1  0.0  0.0  0.28  1.0
  Li  Li8  1  0.0  0.0  0.26  1.0
  Li  Li9  1  0.0  0.0  0.64  1.0
  Li  Li10  1  0.0  0.0  0.9  1.0
  Li  Li11  1  0.0  0.0  0.95  1.0
  Li  Li12  1  0.0  0.0  0.58  1.0
  Ca  Ca0  1  0.0  0.95  0.23  1.0
  Ca  Ca1  1  0.78  0.03  0.23  1.0
  Ca  Ca2  1  0.22  0.03  0.23  1.0
  Ca  Ca3  1  0.0  0.05  0.3  1.0
  Ca  Ca4  1  0.78  0.97  0.3  1.0
  Ca  Ca5  1  0.22  0.97  0.3  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0

data_Li6Ca7
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   11.92
_cell_angle_alpha   72.51
_cell_angle_beta   72.51
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ca7
_chemical_formula_sum   'Li6 Ca7'
_cell_volume   497.16
_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
  Li  Li0  1  0.0  0.05  0.95  1.0
  Li  Li1  1  0.0  0.1  0.9  1.0
  Li  Li2  1  0.0  0.36  0.64  1.0
  Li  Li3  1  0.0  0.42  0.58  1.0
  Li  Li4  1  0.0  0.72  0.28  1.0
  Li  Li5  1  0.0  0.74  0.26  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Ca  Ca7  1  0.03  0.7  0.5  1.0
  Ca  Ca8  1  0.03  0.7  0.05  1.0
  Ca  Ca9  1  0.05  0.77  0.18  1.0
  Ca  Ca10  1  0.95  0.7  0.35  1.0
  Ca  Ca11  1  0.97  0.77  0.03  1.0
  Ca  Ca12  1  0.97  0.77  0.48  1.0

Li Li Li Li Li Li Ca Ca Ca Ca Ca Ca Ca