data_Sr2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   143.45
_cell_angle_beta   143.45
_cell_angle_gamma   52.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2RuBr
_chemical_formula_sum   'Sr2 Ru1 Br1'
_cell_volume   120.01
_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  0.0  0.0  0.26  1.0
  Sr  Sr3  1  0.0  0.19  0.13  1.0
  Ru  Ru1  1  0.19  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sr2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   6.98
_cell_angle_alpha   108.27
_cell_angle_beta   108.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2RuBr
_chemical_formula_sum   'Sr2 Ru1 Br1'
_cell_volume   120.01
_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  0.26  0.26  0.26  1.0
  Sr  Sr1  1  0.94  0.13  0.94  1.0
  Ru  Ru2  1  0.13  0.94  0.94  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Sr Ru Br