data_ZrReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   146.18
_cell_angle_beta   146.18
_cell_angle_gamma   48.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReMo
_chemical_formula_sum   'Zr1 Re1 Mo1'
_cell_volume   52.12
_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  Zr2  1  0.0  0.0  0.73  1.0
  Re  Re1  1  0.0  0.0  0.46  1.0
  Mo  Mo0  1  0.0  0.0  0.97  1.0

data_ZrReMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   114.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrReMo
_chemical_formula_sum   'Zr2 Re2 Mo2'
_cell_volume   104.25
_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
  Zr  Zr0  2  0.23  0.5  0.73  1.0
  Re  Re1  2  0.46  0.0  0.46  1.0
  Mo  Mo2  2  0.47  0.5  0.97  1.0

Zr Re Mo
Zr Re Mo 0 1 o o o 0 2 o o o 