data_CaBeTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTeSe
_chemical_formula_sum   'Ca1 Be1 Te1 Se1'
_cell_volume   91.94
_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  0.58  0.58  0.58  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.37  0.37  0.37  1.0
  Se  Se2  1  0.79  0.79  0.79  1.0

data_CaBeTeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBeTeSe
_chemical_formula_sum   'Ca3 Be3 Te3 Se3'
_cell_volume   275.83
_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  0.42  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.63  1.0
  Se  Se3  3  0.0  0.0  0.21  1.0

Ca Be Te Se
CaBeTeSe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted linear geometry to three equivalent Be(1), one Te(1), and one Se(1) atom. All Ca(1)-Be(1) bond lengths are 3.11 Å. The Ca(1)-Te(1) bond length is 2.59 Å. The Ca(1)-Se(1) bond length is 2.59 Å. Be(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1), three equivalent Te(1), and one Se(1) atom. All Be(1)-Te(1) bond lengths are 2.97 Å. The Be(1)-Se(1) bond length is 2.59 Å. Te(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Be(1) atoms. Se(1) is bonded in a distorted linear geometry to one Ca(1) and one Be(1) atom.