The material described by CaAlSiH crystallizes in the trigonal P3m1 space group. Ca(1) is bonded in a distorted trigonal planar geometry to three equivalent Si(1) and three equivalent H(1) atoms. Al(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. Si(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Al(1) atoms. H(1) is bonded to three equivalent Ca(1) and one Al(1) atom to form distorted corner-sharing HCa3Al trigonal pyramids. is represented by the CIF card [CIF]
data_CaAlSiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.143
_cell_length_b   4.143
_cell_length_c   4.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   69.848
_cell_formula_units_Z   1
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  0.000  0.000  1.000  1.0
  Al  Al1  1  0.667  0.333  0.457  1.0
  Si  Si2  1  0.333  0.667  0.566  1.0
  H  H3  1  0.667  0.333  0.084  1.0
[/CIF]
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The material described by CaAlSiH crystallizes in the trigonal P3m1 space group. Ca(1) is bonded in a distorted trigonal planar geometry to three equivalent Si(1) and three equivalent H(1) atoms. Al(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. Si(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Al(1) atoms. H(1) is bonded to three equivalent Ca(1) and one Al(1) atom to form distorted corner-sharing HCa3Al trigonal pyramids. is represented by the CIF card [CIF]
data_CaAlSiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.143
_cell_length_b   4.143
_cell_length_c   4.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   69.848
_cell_formula_units_Z   1
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  0.000  0.000  1.000  1.0
  Al  Al1  1  0.667  0.333  0.457  1.0
  Si  Si2  1  0.333  0.667  0.566  1.0
  H  H3  1  0.667  0.333  0.084  1.0
[/CIF]
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