data_ScTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   26.11
_cell_angle_beta   26.11
_cell_angle_gamma   26.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Br
_chemical_formula_sum   'Sc1 Te2 Br1'
_cell_volume   119.47
_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  Sc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.83  1.0
  Te  Te3  1  0.0  0.0  0.88  1.0
  Br  Br0  1  0.0  0.0  0.86  1.0

data_ScTe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.95
_cell_length_b   4.01
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   105.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTe2Br
_chemical_formula_sum   'Sc2 Te4 Br2'
_cell_volume   238.95
_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  0.0  1.0
  Te  Te1  2  0.0  0.0  0.12  1.0
  Te  Te2  2  0.0  0.0  0.17  1.0
  Br  Br3  2  0.0  0.0  0.14  1.0

Sc Te Te Br