data_ZrRe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2P
_chemical_formula_sum   'Zr1 Re2 P1'
_cell_volume   63.42
_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  Zr3  1  0.47  0.47  0.81  1.0
  Re  Re1  1  0.47  0.47  0.15  1.0
  Re  Re2  1  0.0  0.0  0.6  1.0
  P  P0  1  0.0  0.0  0.83  1.0

data_ZrRe2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrRe2P
_chemical_formula_sum   'Zr2 Re4 P2'
_cell_volume   126.84
_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  0.47  0.0  0.81  1.0
  Re  Re1  2  0.0  0.0  0.6  1.0
  Re  Re2  2  0.47  0.0  0.15  1.0
  P  P3  2  0.0  0.0  0.83  1.0

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