data_[Cu2Sn2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9245]
_cell_length_b [3.1370]
_cell_length_c [5.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuSnB]
_chemical_formula_sum '[Cu2 Sn2 B2]'
_cell_volume [96.5249]
_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  1  0.5870  0.0000  0.6169  1
  Cu  Cu1  1  0.7346  0.5000  0.3755  1
  Sn  Sn2  1  0.2335  0.5000  0.6621  1
  Sn  Sn3  1  0.9036  0.5000  0.0243  1
  B  B4  1  0.3395  0.5000  0.1142  1
  B  B5  1  0.4154  0.0000  0.1978  1
]