data_Sr2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   37.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TeBr
_chemical_formula_sum   'Sr2 Te1 Br1'
_cell_volume   141.76
_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
  Sr  Sr1  1  0.0  0.0  0.19  1.0
  Sr  Sr2  1  0.38  0.0  0.96  1.0
  Te  Te3  1  0.38  0.0  0.53  1.0
  Br  Br0  1  0.0  0.0  0.27  1.0

data_Sr2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.76
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TeBr
_chemical_formula_sum   'Sr2 Te1 Br1'
_cell_volume   141.76
_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
  Sr  Sr0  1  0.04  0.38  0.04  1.0
  Sr  Sr1  1  0.81  0.0  0.81  1.0
  Te  Te2  1  0.47  0.38  0.47  1.0
  Br  Br3  1  0.73  0.0  0.73  1.0

Sr Sr Te Br
Sr Sr Te Br 0 3 o o o 0 1 o o - 0 2 o o o 1 3 o o + 1 2 o o o 2 3 o o o 