data_BeTlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   151.57
_cell_angle_beta   151.57
_cell_angle_gamma   40.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlBr
_chemical_formula_sum   'Be1 Tl1 Br1'
_cell_volume   71.1
_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
  Be  Be0  1  0.0  0.0  0.31  1.0
  Tl  Tl2  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.0  0.0  0.85  1.0

data_BeTlBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   110.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTlBr
_chemical_formula_sum   'Be2 Tl2 Br2'
_cell_volume   142.2
_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
  Be  Be0  2  0.31  0.0  0.31  1.0
  Tl  Tl1  2  0.1  0.5  0.6  1.0
  Br  Br2  2  0.35  0.5  0.85  1.0

Be Tl Br