data_[Ca2H12C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [5.3237]
_cell_length_b [6.2962]
_cell_length_c [3.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH6C]
_chemical_formula_sum '[Ca2 H12 C2]'
_cell_volume [118.7350]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  H  H1  8  0.0933  0.3546  0.7500  1
  H  H2  4  0.2306  0.5000  0.4071  1
  C  C3  2  0.0000  0.5000  0.5000  1
]