data_Sr3FeMoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   10.74
_cell_angle_alpha   158.34
_cell_angle_beta   158.34
_cell_angle_gamma   30.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3FeMoO7
_chemical_formula_sum   'Sr3 Fe1 Mo1 O7'
_cell_volume   168.7
_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  0.0  0.0  0.2  1.0
  Sr  Sr1  1  0.0  0.0  0.64  1.0
  Sr  Sr2  1  0.0  0.0  0.09  1.0
  Fe  Fe3  1  0.0  0.0  0.56  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  O  O5  1  0.0  0.0  0.59  1.0
  O  O6  1  0.0  0.0  0.99  1.0
  O  O7  1  0.0  0.02  0.42  1.0
  O  O8  1  0.02  0.0  0.42  1.0
  O  O9  1  0.02  0.0  0.07  1.0
  O  O10  1  0.0  0.02  0.07  1.0
  O  O11  1  0.0  0.0  0.15  1.0

data_Sr3FeMoO7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr3FeMoO7
_chemical_formula_sum   'Sr6 Fe2 Mo2 O14'
_cell_volume   337.41
_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
  Sr  Sr0  2  0.0  0.0  0.36  1.0
  Sr  Sr1  2  0.0  0.0  0.8  1.0
  Sr  Sr2  2  0.0  0.0  0.91  1.0
  Fe  Fe3  2  0.0  0.0  0.44  1.0
  Mo  Mo4  2  0.0  0.0  1.0  1.0
  O  O5  4  0.01  0.01  0.6  1.0
  O  O6  4  0.01  0.01  0.95  1.0
  O  O7  2  0.0  0.0  0.01  1.0
  O  O8  2  0.0  0.0  0.41  1.0
  O  O9  2  0.0  0.0  0.85  1.0

Sr Sr Sr Fe Mo O O O O O O O
Sr Sr Sr Fe Mo O O O O O O O 0 11 o o o 1 5 o o o 2 10 o o o 2 9 o o o 2 11 o o o 3 5 o o o 4 6 o o - 7 8 o o o 9 10 o o o 