data_CuBTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBTe
_chemical_formula_sum   'Cu1 B1 Te1'
_cell_volume   47.73
_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
  Cu  Cu1  1  0.0  0.01  0.13  1.0
  B  B0  1  0.0  0.0  0.06  1.0
  Te  Te2  1  0.74  0.0  0.36  1.0

data_CuBTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.48
_cell_length_b   6.02
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBTe
_chemical_formula_sum   'Cu2 B2 Te2'
_cell_volume   95.47
_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
  Cu  Cu0  2  0.0  0.0  0.13  1.0
  B  B1  2  0.0  0.0  0.06  1.0
  Te  Te2  2  0.24  0.5  0.36  1.0

Cu B Te
Cu B Te 0 1 o o o 0 2 - o o 1 2 - o o 