data_[Ca2Si4H2]
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 [Pm]
_cell_length_a [5.8845]
_cell_length_b [3.8562]
_cell_length_c [6.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaSi2H]
_chemical_formula_sum '[Ca2 Si4 H2]'
_cell_volume [140.9936]
_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  1  0.6515  0.0000  0.2030  1.0
  Ca  Ca1  1  0.6526  0.5000  0.7408  1.0
  Si  Si2  1  0.0476  0.5000  0.5324  1.0
  Si  Si3  1  0.0783  0.0000  0.0177  1.0
  Si  Si4  1  0.1916  0.5000  0.2409  1.0
  Si  Si5  1  0.2483  0.0000  0.7365  1.0
  H  H6  1  0.4812  0.5000  0.3555  1.0
  H  H7  1  0.6031  0.5000  0.0460  1.0
]