data_LiCa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.61
_cell_angle_alpha   97.28
_cell_angle_beta   97.28
_cell_angle_gamma   44.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Si
_chemical_formula_sum   'Li1 Ca2 Si1'
_cell_volume   117.94
_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  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.4  0.0  0.22  1.0
  Ca  Ca1  1  0.27  0.0  0.32  1.0
  Si  Si3  1  0.84  0.0  0.77  1.0

data_LiCa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.71
_cell_length_c   7.61
_cell_angle_alpha   97.28
_cell_angle_beta   90.0
_cell_angle_gamma   112.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Si
_chemical_formula_sum   'Li1 Ca2 Si1'
_cell_volume   117.94
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.6  0.78  1.0
  Ca  Ca2  1  0.0  0.73  0.68  1.0
  Si  Si3  1  0.0  0.16  0.23  1.0

Li Ca Ca Si
Li Ca Ca Si 0 3 - o - 1 2 o o o 