data_Sc2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   28.3
_cell_angle_beta   28.3
_cell_angle_gamma   28.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoBr
_chemical_formula_sum   'Sc2 Co1 Br1'
_cell_volume   82.5
_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  0.0  0.0  0.82  1.0
  Sc  Sc3  1  0.0  0.0  0.66  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.74  1.0

data_Sc2CoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   3.65
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2CoBr
_chemical_formula_sum   'Sc4 Co2 Br2'
_cell_volume   164.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.34  1.0
  Sc  Sc1  2  -0.0  0.0  0.18  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  -0.0  0.0  0.26  1.0

Sc Sc Co Br
Sc Sc Co Br 0 3 o o o 0 2 o o + 1 3 o o o 