data_Ca2BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.99
_cell_angle_alpha   101.72
_cell_angle_beta   101.72
_cell_angle_gamma   60.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BRu
_chemical_formula_sum   'Ca2 B1 Ru1'
_cell_volume   91.3
_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
  Ca  Ca1  1  0.4  0.0  0.92  1.0
  Ca  Ca2  1  0.41  0.0  0.79  1.0
  B  B0  1  0.15  0.0  0.86  1.0
  Ru  Ru3  1  0.29  0.0  0.86  1.0

data_Ca2BRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.99
_cell_angle_alpha   78.28
_cell_angle_beta   78.28
_cell_angle_gamma   60.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BRu
_chemical_formula_sum   'Ca2 B1 Ru1'
_cell_volume   91.3
_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
  Ca  Ca0  1  0.59  0.0  0.79  1.0
  Ca  Ca1  1  0.6  0.0  0.92  1.0
  B  B2  1  0.85  0.0  0.86  1.0
  Ru  Ru3  1  0.71  0.0  0.86  1.0

Ca Ca B Ru
Ca Ca B Ru 0 3 o o o 1 3 o o o 2 3 o o o 