data_CuSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   28.2
_cell_angle_beta   28.2
_cell_angle_gamma   28.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2B
_chemical_formula_sum   'Cu1 Si2 B1'
_cell_volume   48.55
_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  0.0  0.02  1.0
  Si  Si2  1  0.0  0.0  0.16  1.0
  Si  Si3  1  0.0  0.0  0.88  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CuSi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSi2B
_chemical_formula_sum   'Cu2 Si4 B2'
_cell_volume   97.1
_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
  Si  Si0  2  -0.0  0.0  0.84  1.0
  Cu  Cu1  2  -0.0  0.0  0.98  1.0
  Si  Si2  2  -0.0  0.0  0.12  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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