data_ZrMo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   140.83
_cell_angle_beta   140.83
_cell_angle_gamma   56.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2P
_chemical_formula_sum   'Zr1 Mo2 P1'
_cell_volume   66.72
_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  0.0  0.0  0.86  1.0
  Mo  Mo0  1  0.0  0.85  0.43  1.0
  Mo  Mo1  1  0.85  0.0  0.43  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_ZrMo2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   118.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMo2P
_chemical_formula_sum   'Zr2 Mo4 P2'
_cell_volume   133.45
_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  0.36  0.5  0.86  1.0
  Mo  Mo1  4  0.01  0.43  0.58  1.0
  P  P2  2  0.0  0.0  0.0  1.0

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