data_CaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   139.9
_cell_angle_beta   109.2
_cell_angle_gamma   84.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2
_chemical_formula_sum   'Ca2 Si4'
_cell_volume   120.61
_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  0.0  0.71  0.9  1.0
  Ca  Ca1  1  0.02  0.71  0.46  1.0
  Si  Si2  1  0.0  0.45  0.54  1.0
  Si  Si3  1  0.02  0.97  0.82  1.0
  Si  Si4  1  0.0  0.97  0.54  1.0
  Si  Si5  1  0.02  0.45  0.82  1.0

data_CaSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   70.8
_cell_angle_beta   69.95
_cell_angle_gamma   69.95
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSi2
_chemical_formula_sum   'Ca2 Si4'
_cell_volume   120.61
_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  0.5  0.49  0.28  1.0
  Si  Si1  2  0.24  0.51  0.62  1.0
  Si  Si2  2  0.24  0.49  0.9  1.0

Ca Ca Si Si Si Si
Ca Ca Si Si Si Si 0 2 o o o 0 5 o o o 1 4 o o o 1 3 o o o 2 5 o o o 3 4 o o o 