data_LiCaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.65
_cell_angle_alpha   110.89
_cell_angle_beta   110.89
_cell_angle_gamma   39.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaSi2
_chemical_formula_sum   'Li1 Ca1 Si2'
_cell_volume   78.52
_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  Li1  1  0.11  0.0  0.97  1.0
  Ca  Ca0  1  0.32  0.0  0.2  1.0
  Si  Si2  1  0.85  0.0  0.08  1.0
  Si  Si3  1  0.42  0.0  0.5  1.0

data_LiCaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.65
_cell_length_c   5.34
_cell_angle_alpha   110.89
_cell_angle_beta   109.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaSi2
_chemical_formula_sum   'Li1 Ca1 Si2'
_cell_volume   78.52
_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  0.97  0.11  1.0
  Ca  Ca1  1  0.0  0.2  0.32  1.0
  Si  Si2  1  0.0  0.08  0.85  1.0
  Si  Si3  1  0.0  0.5  0.42  1.0

Li Ca Si Si