data_CaMgCuTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCuTe
_chemical_formula_sum   'Ca1 Mg1 Cu1 Te1'
_cell_volume   97.57
_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  0.48  0.48  0.48  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.83  0.83  0.83  1.0
  Te  Te3  1  0.65  0.65  0.65  1.0

data_CaMgCuTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMgCuTe
_chemical_formula_sum   'Ca3 Mg3 Cu3 Te3'
_cell_volume   292.71
_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  0.52  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.17  1.0
  Te  Te3  3  0.0  0.0  0.35  1.0

Ca Mg Cu Te
Ca Mg Cu Te 0 3 o o o 1 2 - - - 2 3 o o o 
CaMgCuTe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1) and one Te(1) atom. All Ca(1)-Cu(1) bond lengths are 2.99 Å. The Ca(1)-Te(1) bond length is 2.19 Å. Mg(1) is bonded in a 4-coordinate geometry to one Cu(1) and three equivalent Te(1) atoms. The Mg(1)-Cu(1) bond length is 2.19 Å. All Mg(1)-Te(1) bond lengths are 2.99 Å. Cu(1) is bonded to three equivalent Ca(1), one Mg(1), and one Te(1) atom to form corner-sharing CuCa3MgTe trigonal bipyramids. The Cu(1)-Te(1) bond length is 2.19 Å. Te(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Mg(1), and one Cu(1) atom.