data_LiCa2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   132.62
_cell_angle_beta   132.62
_cell_angle_gamma   69.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ge
_chemical_formula_sum   'Li1 Ca2 Ge1'
_cell_volume   101.83
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.32  0.0  0.37  1.0
  Ca  Ca1  1  0.0  0.0  0.74  1.0
  Ge  Ge2  1  0.0  0.32  0.37  1.0

data_LiCa2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.77
_cell_angle_alpha   113.69
_cell_angle_beta   113.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ge
_chemical_formula_sum   'Li1 Ca2 Ge1'
_cell_volume   101.83
_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  0.37  0.06  0.06  1.0
  Ca  Ca2  1  0.74  0.74  0.74  1.0
  Ge  Ge3  1  0.06  0.37  0.06  1.0

Li Ca Ca Ge