data_Re2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.04
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2MoP
_chemical_formula_sum   'Re2 Mo1 P1'
_cell_volume   59.11
_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
  Re  Re2  1  0.46  0.02  0.23  1.0
  Re  Re3  1  0.46  0.02  0.79  1.0
  Mo  Mo0  1  0.0  0.0  0.51  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Re2MoP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   5.02
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Re2MoP
_chemical_formula_sum   'Re2 Mo1 P1'
_cell_volume   59.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Re  Re0  2  0.46  0.28  0.02  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.5  0.0  1.0

Re Re Mo P
Re Re Mo P 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 0 1 o o - 1 2 o o o 1 2 + o o 1 3 o o + 1 3 + o + 