data_Sr2LaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   149.28
_cell_angle_beta   124.23
_cell_angle_gamma   65.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaBr
_chemical_formula_sum   'Sr2 La1 Br1'
_cell_volume   165.53
_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  Sr2  1  0.0  0.44  0.61  1.0
  Sr  Sr3  1  0.95  0.0  0.58  1.0
  La  La1  1  0.0  0.0  0.19  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sr2LaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   6.87
_cell_length_c   7.34
_cell_angle_alpha   117.89
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaBr
_chemical_formula_sum   'Sr2 La1 Br1'
_cell_volume   165.53
_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  0.36  0.42  0.36  1.0
  Sr  Sr1  1  0.39  0.82  0.82  1.0
  La  La2  1  0.81  0.81  0.81  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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