data_[Ca12Si4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5906]
_cell_length_b [7.8865]
_cell_length_c [11.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Si2H]
_chemical_formula_sum '[Ca12 Si4 H2]'
_cell_volume [497.0148]
_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  4  0.1137  0.1742  0.4409  1.0
  Ca  Ca1  4  0.2716  0.6745  0.4406  1.0
  Ca  Ca2  4  0.3628  0.0322  0.2487  1.0
  Si  Si3  4  0.2062  0.1146  0.7484  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]