data_Ca2BeIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeIn
_chemical_formula_sum   'Ca2 Be1 In1'
_cell_volume   96.43
_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  Ca1  1  0.64  0.64  0.64  1.0
  Ca  Ca2  1  0.82  0.82  0.82  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In3  1  0.46  0.46  0.46  1.0

data_Ca2BeIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2BeIn
_chemical_formula_sum   'Ca6 Be3 In3'
_cell_volume   289.28
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.18  1.0
  Ca  Ca1  3  0.0  0.0  0.36  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.54  1.0

Ca Ca Be In
Ca2BeIn crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2), three equivalent Be(1), and one In(1) atom. The Ca(1)-Ca(2) bond length is 2.27 Å. All Ca(1)-Be(1) bond lengths are 2.99 Å. The Ca(1)-In(1) bond length is 2.27 Å. In the second Ca site, Ca(2) is bonded to one Ca(1), one Be(1), and three equivalent In(1) atoms to form distorted CaCaBeIn3 trigonal bipyramids that share corners with six equivalent Ca(2)CaBeIn3 trigonal bipyramids and corners with three equivalent Be(1)Ca4 trigonal pyramids. The Ca(2)-Be(1) bond length is 2.27 Å. All Ca(2)-In(1) bond lengths are 2.99 Å. Be(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form distorted BeCa4 trigonal pyramids that share corners with three equivalent Ca(2)CaBeIn3 trigonal bipyramids and corners with six equivalent Be(1)Ca4 trigonal pyramids. In(1) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ca(2) atoms.