data_Sr2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   51.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuB
_chemical_formula_sum   'Sr2 Cu1 B1'
_cell_volume   97.88
_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
  Sr  Sr2  1  0.02  0.0  0.79  1.0
  Sr  Sr3  1  0.0  0.0  0.74  1.0
  Cu  Cu1  1  0.02  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.09  1.0

data_Sr2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.82
_cell_length_c   5.57
_cell_angle_alpha   115.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuB
_chemical_formula_sum   'Sr2 Cu1 B1'
_cell_volume   97.88
_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
  Sr  Sr0  1  0.0  0.74  0.74  1.0
  Sr  Sr1  1  0.98  0.79  0.79  1.0
  Cu  Cu2  1  0.98  0.48  0.48  1.0
  B  B3  1  0.0  0.09  0.09  1.0

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