data_Sr3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Mo4
_chemical_formula_sum   'Sr3 Mo4'
_cell_volume   173.2
_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  Sr4  1  0.57  0.72  0.53  1.0
  Sr  Sr5  1  0.14  0.0  0.53  1.0
  Sr  Sr6  1  0.43  0.72  0.53  1.0
  Mo  Mo0  1  0.0  0.0  0.65  1.0
  Mo  Mo1  1  0.0  0.0  0.41  1.0
  Mo  Mo2  1  0.0  0.63  0.0  1.0
  Mo  Mo3  1  0.14  0.81  0.0  1.0

data_Sr3Mo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Mo4
_chemical_formula_sum   'Sr3 Mo4'
_cell_volume   173.2
_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  0.53  0.14  0.0  1.0
  Sr  Sr1  1  0.53  0.43  0.72  1.0
  Sr  Sr2  1  0.53  0.57  0.72  1.0
  Mo  Mo3  1  -0.0  0.14  0.81  1.0
  Mo  Mo4  1  -0.0  0.0  0.63  1.0
  Mo  Mo5  1  0.41  0.0  0.0  1.0
  Mo  Mo6  1  0.65  0.0  0.0  1.0

Sr Sr Sr Mo Mo Mo Mo
Sr Sr Sr Mo Mo Mo Mo 0 2 o o o 1 4 o o o 1 3 o o o 3 4 o o o 5 6 o o o 