data_LiCa2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2In
_chemical_formula_sum   'Li1 Ca2 In1'
_cell_volume   116.71
_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  0.92  0.96  0.94  1.0
  Ca  Ca1  1  0.92  0.04  0.94  1.0
  In  In2  1  0.85  0.0  0.0  1.0

data_LiCa2In
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.88
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCa2In
_chemical_formula_sum   'Li1 Ca2 In1'
_cell_volume   116.73
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.94  0.04  0.92  1.0
  In  In2  1  0.0  0.0  0.85  1.0

Li Ca Ca In