data_Ca4VTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4VTe
_chemical_formula_sum   'Ca4 V1 Te1'
_cell_volume   204.02
_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  0.84  0.84  0.5  1.0
  Ca  Ca1  1  0.84  0.5  0.84  1.0
  Ca  Ca2  1  0.5  0.84  0.84  1.0
  Ca  Ca3  1  0.5  0.5  0.5  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Te  Te4  1  0.01  0.01  0.01  1.0

data_Ca4VTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   16.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4VTe
_chemical_formula_sum   'Ca12 V3 Te3'
_cell_volume   612.07
_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  9  0.22  0.44  0.94  1.0
  Ca  Ca1  3  0.0  0.0  0.5  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.99  1.0

Ca Ca Ca Ca V Te
Ca4VTe crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to three equivalent Ca(2) and one Te(1) atom. There are two shorter (3.78 Å) and one longer (3.89 Å) Ca(1)-Ca(2) bond length. The Ca(1)-Te(1) bond length is 2.66 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to nine equivalent Ca(1) atoms. V(1) is bonded in a single-bond geometry to one Te(1) atom. The V(1)-Te(1) bond length is 0.14 Å. Te(1) is bonded in a single-bond geometry to three equivalent Ca(1) and one V(1) atom.