data_Cu2BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   5.61
_cell_angle_alpha   105.5
_cell_angle_beta   105.5
_cell_angle_gamma   55.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BTe
_chemical_formula_sum   'Cu2 B1 Te1'
_cell_volume   57.5
_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  0.29  0.0  0.56  1.0
  Cu  Cu2  1  0.39  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.34  0.0  0.67  1.0

data_Cu2BTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.61
_cell_length_c   5.61
_cell_angle_alpha   105.5
_cell_angle_beta   90.0
_cell_angle_gamma   117.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BTe
_chemical_formula_sum   'Cu2 B1 Te1'
_cell_volume   57.5
_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  Cu0  1  0.0  0.61  0.21  1.0
  Cu  Cu1  1  0.0  0.71  0.44  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.66  0.33  1.0

Cu Cu B Te
Cu Cu B Te 0 3 o o o 1 3 o o o 1 2 + o + 1 2 o o + 2 3 o o - 