data_Ca2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   4.82
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Si
_chemical_formula_sum   'Ca8 Si4'
_cell_volume   332.04
_cell_formula_units_Z   4
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  Ca4  1  0.64  0.61  0.67  1.0
  Ca  Ca5  1  0.98  0.2  0.38  1.0
  Ca  Ca6  1  0.44  0.61  0.85  1.0
  Ca  Ca7  1  0.17  0.2  0.19  1.0
  Ca  Ca8  1  0.15  0.2  0.61  1.0
  Ca  Ca9  1  0.46  0.61  0.44  1.0
  Ca  Ca10  1  0.96  0.2  0.92  1.0
  Ca  Ca11  1  0.66  0.61  0.13  1.0
  Si  Si0  1  0.73  0.2  0.48  1.0
  Si  Si1  1  0.89  0.61  0.57  1.0
  Si  Si2  1  0.92  0.2  0.09  1.0
  Si  Si3  1  0.69  0.61  0.96  1.0

data_Ca2Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   7.61
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Si
_chemical_formula_sum   'Ca8 Si4'
_cell_volume   332.04
_cell_formula_units_Z   4
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  0.3  0.15  0.39  1.0
  Ca  Ca1  2  0.3  0.17  0.85  1.0
  Ca  Ca2  2  0.3  0.34  0.08  1.0
  Ca  Ca3  2  0.3  0.36  0.67  1.0
  Si  Si4  2  0.3  0.11  0.57  1.0
  Si  Si5  2  0.3  0.92  0.96  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si