data_Cu2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   5.42
_cell_angle_alpha   105.94
_cell_angle_beta   105.94
_cell_angle_gamma   56.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BSe
_chemical_formula_sum   'Cu2 B1 Se1'
_cell_volume   53.82
_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  0.34  0.0  0.3  1.0
  Cu  Cu2  1  0.21  0.0  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.27  0.0  0.58  1.0

data_Cu2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.54
_cell_length_c   5.42
_cell_angle_alpha   105.94
_cell_angle_beta   90.0
_cell_angle_gamma   118.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BSe
_chemical_formula_sum   'Cu2 B1 Se1'
_cell_volume   53.82
_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  0.66  0.7  1.0
  Cu  Cu1  1  0.0  0.79  0.15  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.73  0.42  1.0

Cu Cu B Se
Cu Cu B Se 0 2 o o o 0 3 o o o 1 2 o o + 1 3 o o o 