data_Re2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   136.53
_cell_angle_beta   136.53
_cell_angle_gamma   63.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2MoP
_chemical_formula_sum   'Re2 Mo1 P1'
_cell_volume   58.56
_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  0.85  0.0  0.13  1.0
  Re  Re3  1  0.0  0.85  0.13  1.0
  Mo  Mo0  1  0.0  0.0  0.26  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Re2MoP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   121.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2MoP
_chemical_formula_sum   'Re4 Mo2 P2'
_cell_volume   117.12
_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
  Re  Re0  4  0.07  0.07  0.28  1.0
  Mo  Mo1  2  0.0  0.0  0.26  1.0
  P  P2  2  0.0  0.0  0.0  1.0

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