data_LiCaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.97
_cell_angle_beta   60.97
_cell_angle_gamma   60.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaH3
_chemical_formula_sum   'Li2 Ca2 H6'
_cell_volume   92.78
_cell_formula_units_Z   2
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  Li8  1  0.0  0.0  0.0  1.0
  Li  Li9  1  0.0  0.0  0.13  1.0
  Ca  Ca0  1  0.0  0.0  0.2  1.0
  Ca  Ca1  1  0.0  0.0  0.07  1.0
  H  H2  1  0.76  0.52  0.11  1.0
  H  H3  1  0.4  0.53  0.11  1.0
  H  H4  1  0.84  0.94  0.11  1.0
  H  H5  1  0.24  0.48  0.16  1.0
  H  H6  1  0.16  0.06  0.16  1.0
  H  H7  1  0.6  0.47  0.16  1.0

data_LiCaH3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.97
_cell_angle_beta   60.97
_cell_angle_gamma   60.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaH3
_chemical_formula_sum   'Li2 Ca2 H6'
_cell_volume   92.78
_cell_formula_units_Z   2
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  0.0  0.87  1.0
  Ca  Ca2  1  0.0  0.0  0.8  1.0
  Ca  Ca3  1  0.0  0.0  0.93  1.0
  H  H4  1  0.06  0.16  0.89  1.0
  H  H5  1  0.47  0.6  0.89  1.0
  H  H6  1  0.48  0.24  0.89  1.0
  H  H7  1  0.52  0.76  0.84  1.0
  H  H8  1  0.53  0.4  0.84  1.0
  H  H9  1  0.94  0.84  0.84  1.0

Li Li Ca Ca H H H H H H