data_Sc2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.09
_cell_angle_alpha   104.35
_cell_angle_beta   104.35
_cell_angle_gamma   33.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrBr
_chemical_formula_sum   'Sc2 Cr1 Br1'
_cell_volume   78.47
_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  0.26  0.0  0.43  1.0
  Sc  Sc3  1  0.51  0.0  0.51  1.0
  Cr  Cr1  1  0.72  0.0  0.85  1.0
  Br  Br0  1  0.08  0.0  0.59  1.0

data_Sc2CrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.09
_cell_length_c   5.4
_cell_angle_alpha   104.35
_cell_angle_beta   106.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrBr
_chemical_formula_sum   'Sc2 Cr1 Br1'
_cell_volume   78.47
_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  0.0  0.43  0.26  1.0
  Sc  Sc1  1  0.0  0.51  0.51  1.0
  Cr  Cr2  1  0.0  0.85  0.72  1.0
  Br  Br3  1  0.0  0.59  0.08  1.0

Sc Sc Cr Br
Sc Sc Cr Br 0 3 o o o 0 1 o o o 1 2 o o o 