data_[Li2Ca4H2C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8120]
_cell_length_b [6.8120]
_cell_length_c [3.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [LiCa2HC3]
_chemical_formula_sum '[Li2 Ca4 H2 C6]'
_cell_volume [174.6045]
_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  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.1822  0.3178  0.5000  1.0
  H  H2  2  0.0000  0.0000  0.5000  1.0
  C  C3  4  0.1380  0.6380  0.0000  1.0
  C  C4  2  0.0000  0.5000  0.0000  1.0
]