data_Li5Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   7.09
_cell_angle_alpha   106.56
_cell_angle_beta   106.56
_cell_angle_gamma   35.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ca
_chemical_formula_sum   'Li5 Ca1'
_cell_volume   144.66
_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  0.87  0.0  0.9  1.0
  Li  Li2  1  0.55  0.0  0.87  1.0
  Li  Li3  1  0.16  0.0  0.67  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Li  Li5  1  0.26  0.0  0.09  1.0
  Ca  Ca0  1  0.94  0.0  0.38  1.0

data_Li5Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   6.06
_cell_length_c   7.09
_cell_angle_alpha   106.56
_cell_angle_beta   90.0
_cell_angle_gamma   107.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ca
_chemical_formula_sum   'Li5 Ca1'
_cell_volume   144.66
_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
  Li  Li1  1  0.0  0.13  0.1  1.0
  Li  Li2  1  0.0  0.45  0.13  1.0
  Li  Li3  1  0.0  0.74  0.91  1.0
  Li  Li4  1  0.0  0.84  0.33  1.0
  Ca  Ca5  1  0.0  0.06  0.62  1.0

Li Li Li Li Li Ca