data_[Cu6B2Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9409]
_cell_length_b [6.9600]
_cell_length_c [6.8419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu3BTe4]
_chemical_formula_sum '[Cu6 B2 Te8]'
_cell_volume [378.1410]
_cell_formula_units_Z [2]
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  4  0.2489  0.3308  0.4922  1.0
  Cu  Cu1  2  0.0000  0.8486  0.4970  1.0
  B  B2  2  0.0000  0.1675  0.0036  1.0
  Te  Te3  4  0.2340  0.3219  0.1199  1.0
  Te  Te4  2  0.0000  0.1745  0.6652  1.0
  Te  Te5  2  0.0000  0.8598  0.1253  1.0
]