data_SrCa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   3.93
_cell_angle_alpha   105.93
_cell_angle_beta   105.93
_cell_angle_gamma   121.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2B
_chemical_formula_sum   'Sr1 Ca2 B1'
_cell_volume   126.1
_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  Sr3  1  0.31  0.0  0.0  1.0
  Ca  Ca1  1  0.56  0.93  0.63  1.0
  Ca  Ca2  1  0.56  0.07  0.63  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrCa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   5.49
_cell_length_c   6.72
_cell_angle_alpha   113.33
_cell_angle_beta   105.93
_cell_angle_gamma   92.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2B
_chemical_formula_sum   'Sr1 Ca2 B1'
_cell_volume   126.1
_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  0.0  0.31  1.0
  Ca  Ca1  1  0.56  0.93  0.48  1.0
  Ca  Ca2  1  0.7  0.07  0.63  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Ca Ca B
Sr Ca Ca B 0 3 o o o 0 2 o o - 0 2 o o o 1 2 o + o 