data_Mg2BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BTe
_chemical_formula_sum   'Mg2 B1 Te1'
_cell_volume   78.36
_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
  Mg  Mg1  1  0.02  0.0  0.39  1.0
  Mg  Mg2  1  0.02  0.0  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.03  1.0

data_Mg2BTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.05
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BTe
_chemical_formula_sum   'Mg4 B2 Te2'
_cell_volume   156.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.01  0.0  0.39  1.0
  Mg  Mg1  2  0.01  0.0  0.67  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Te  Te3  2  0.0  0.0  0.03  1.0

Mg Mg B Te
Mg Mg B Te 0 1 o o o 1 3 o o + 1 2 o o + 2 3 o o o 
Mg2BTe crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Te(1) atom. The Mg(1)-Mg(2) bond length is 2.28 Å. All Mg(1)-Mg(1) bond lengths are 3.14 Å. The Mg(1)-Te(1) bond length is 2.89 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(1) and one B(1) atom. The Mg(2)-B(1) bond length is 2.66 Å. B(1) is bonded in a single-bond geometry to one Mg(2) and one Te(1) atom. The B(1)-Te(1) bond length is 0.24 Å. Te(1) is bonded in a single-bond geometry to one Mg(1) and one B(1) atom.