data_SrZr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   131.58
_cell_angle_beta   131.58
_cell_angle_gamma   70.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Mo
_chemical_formula_sum   'Sr1 Zr2 Mo1'
_cell_volume   94.0
_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  0.0  1.0
  Zr  Zr2  1  0.28  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Mo  Mo0  1  0.0  0.28  0.26  1.0

data_SrZr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.56
_cell_angle_alpha   114.21
_cell_angle_beta   114.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Mo
_chemical_formula_sum   'Sr1 Zr2 Mo1'
_cell_volume   94.0
_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  0.0  1.0
  Zr  Zr1  1  0.26  0.98  0.98  1.0
  Zr  Zr2  1  0.53  0.53  0.53  1.0
  Mo  Mo3  1  0.98  0.26  0.98  1.0

Sr Zr Zr Mo
Sr Zr Zr Mo 0 3 o o o 0 1 o o o 0 2 o o o 0 2 o o - 1 2 + o o 1 2 o o o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 o - o 