data_Zr3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mo4
_chemical_formula_sum   'Zr3 Mo4'
_cell_volume   135.9
_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
  Zr  Zr4  1  0.85  0.0  0.42  1.0
  Zr  Zr5  1  0.58  0.47  0.42  1.0
  Zr  Zr6  1  0.42  0.47  0.42  1.0
  Mo  Mo0  1  0.0  0.0  0.58  1.0
  Mo  Mo1  1  0.0  0.0  0.25  1.0
  Mo  Mo2  1  0.0  0.29  0.0  1.0
  Mo  Mo3  1  0.85  0.65  0.0  1.0

data_Zr3Mo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mo4
_chemical_formula_sum   'Zr3 Mo4'
_cell_volume   135.9
_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
  Zr  Zr0  1  0.42  0.42  0.47  1.0
  Zr  Zr1  1  0.42  0.58  0.47  1.0
  Zr  Zr2  1  0.42  0.85  0.0  1.0
  Mo  Mo3  1  0.0  -0.0  0.29  1.0
  Mo  Mo4  1  0.0  0.85  0.65  1.0
  Mo  Mo5  1  0.25  0.0  0.0  1.0
  Mo  Mo6  1  0.58  0.0  0.0  1.0

Zr Zr Zr Mo Mo Mo Mo
Zr Zr Zr Mo Mo Mo Mo 0 4 + o o 0 3 + o o 0 5 + o o 1 2 o o o 1 6 o o o 3 5 o o + 3 6 - - + 4 5 o o o 4 6 - - o 5 6 - o o 