data_Sc2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   35.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuBr
_chemical_formula_sum   'Sc2 Ru1 Br1'
_cell_volume   76.61
_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
  Sc  Sc2  1  0.24  0.0  0.29  1.0
  Sc  Sc3  1  0.0  0.0  0.65  1.0
  Ru  Ru1  1  0.24  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.86  1.0

data_Sc2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.47
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuBr
_chemical_formula_sum   'Sc2 Ru1 Br1'
_cell_volume   76.61
_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
  Sc  Sc0  1  0.35  0.0  0.35  1.0
  Sc  Sc1  1  0.71  0.24  0.71  1.0
  Ru  Ru2  1  0.21  0.24  0.21  1.0
  Br  Br3  1  0.14  0.0  0.14  1.0

Sc Sc Ru Br
Sc Sc Ru Br 0 3 o o - 0 1 o o o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 