The crystal structure described by LiCa3As2H crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one As(2), two equivalent As(1), and one H(1) atom to form distorted corner-sharing LiAs3H trigonal pyramids. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to two equivalent As(1), three equivalent As(2), and one H(1) atom. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent As(2), three equivalent As(1), and one H(1) atom. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to two equivalent As(1), two equivalent As(2), and two equivalent H(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), two equivalent Ca(3), and three equivalent Ca(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Li(1), two equivalent Ca(2), two equivalent Ca(3), and three equivalent Ca(1) atoms. H(1) is bonded to one Li(1), one Ca(1), one Ca(2), and two equivalent Ca(3) atoms to form corner-sharing HLiCa4 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiCa3As2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.283
_cell_length_b   11.481
_cell_length_c   11.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.122
_cell_formula_units_Z   4
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  1  0.250  0.132  0.861  1.0
  Li  Li1  1  0.250  0.632  0.639  1.0
  Li  Li2  1  0.750  0.868  0.139  1.0
  Li  Li3  1  0.750  0.368  0.361  1.0
  Ca  Ca4  1  0.250  0.060  0.622  1.0
  Ca  Ca5  1  0.250  0.560  0.878  1.0
  Ca  Ca6  1  0.750  0.940  0.378  1.0
  Ca  Ca7  1  0.750  0.440  0.122  1.0
  Ca  Ca8  1  0.250  0.365  0.561  1.0
  Ca  Ca9  1  0.250  0.865  0.939  1.0
  Ca  Ca10  1  0.750  0.635  0.439  1.0
  Ca  Ca11  1  0.750  0.135  0.061  1.0
  Ca  Ca12  1  0.250  0.210  0.296  1.0
  Ca  Ca13  1  0.250  0.710  0.204  1.0
  Ca  Ca14  1  0.750  0.790  0.704  1.0
  Ca  Ca15  1  0.750  0.290  0.796  1.0
  As  As16  1  0.250  0.482  0.324  1.0
  As  As17  1  0.250  0.982  0.176  1.0
  As  As18  1  0.750  0.518  0.676  1.0
  As  As19  1  0.750  0.018  0.824  1.0
  As  As20  1  0.250  0.316  0.986  1.0
  As  As21  1  0.250  0.816  0.514  1.0
  As  As22  1  0.750  0.684  0.014  1.0
  As  As23  1  0.750  0.184  0.486  1.0
  H  H24  1  0.250  0.236  0.720  1.0
  H  H25  1  0.250  0.736  0.780  1.0
  H  H26  1  0.750  0.764  0.280  1.0
  H  H27  1  0.750  0.264  0.220  1.0
[/CIF]
.
The crystal structure described by LiCa3As2H crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one As(2), two equivalent As(1), and one H(1) atom to form distorted corner-sharing LiAs3H trigonal pyramids. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to two equivalent As(1), three equivalent As(2), and one H(1) atom. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent As(2), three equivalent As(1), and one H(1) atom. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to two equivalent As(1), two equivalent As(2), and two equivalent H(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), two equivalent Ca(3), and three equivalent Ca(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Li(1), two equivalent Ca(2), two equivalent Ca(3), and three equivalent Ca(1) atoms. H(1) is bonded to one Li(1), one Ca(1), one Ca(2), and two equivalent Ca(3) atoms to form corner-sharing HLiCa4 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiCa3As2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.283
_cell_length_b   11.481
_cell_length_c   11.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.122
_cell_formula_units_Z   4
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  1  0.250  0.132  0.861  1.0
  Li  Li1  1  0.250  0.632  0.639  1.0
  Li  Li2  1  0.750  0.868  0.139  1.0
  Li  Li3  1  0.750  0.368  0.361  1.0
  Ca  Ca4  1  0.250  0.060  0.622  1.0
  Ca  Ca5  1  0.250  0.560  0.878  1.0
  Ca  Ca6  1  0.750  0.940  0.378  1.0
  Ca  Ca7  1  0.750  0.440  0.122  1.0
  Ca  Ca8  1  0.250  0.365  0.561  1.0
  Ca  Ca9  1  0.250  0.865  0.939  1.0
  Ca  Ca10  1  0.750  0.635  0.439  1.0
  Ca  Ca11  1  0.750  0.135  0.061  1.0
  Ca  Ca12  1  0.250  0.210  0.296  1.0
  Ca  Ca13  1  0.250  0.710  0.204  1.0
  Ca  Ca14  1  0.750  0.790  0.704  1.0
  Ca  Ca15  1  0.750  0.290  0.796  1.0
  As  As16  1  0.250  0.482  0.324  1.0
  As  As17  1  0.250  0.982  0.176  1.0
  As  As18  1  0.750  0.518  0.676  1.0
  As  As19  1  0.750  0.018  0.824  1.0
  As  As20  1  0.250  0.316  0.986  1.0
  As  As21  1  0.250  0.816  0.514  1.0
  As  As22  1  0.750  0.684  0.014  1.0
  As  As23  1  0.750  0.184  0.486  1.0
  H  H24  1  0.250  0.236  0.720  1.0
  H  H25  1  0.250  0.736  0.780  1.0
  H  H26  1  0.750  0.764  0.280  1.0
  H  H27  1  0.750  0.264  0.220  1.0
[/CIF]
.