data_Zn2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoP
_chemical_formula_sum   'Zn2 Mo1 P1'
_cell_volume   60.1
_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
  Zn  Zn2  1  0.22  0.05  0.5  1.0
  Zn  Zn3  1  0.22  0.95  0.5  1.0
  Mo  Mo0  1  0.43  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Zn2MoP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.77
_cell_length_b   3.01
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   118.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zn2MoP
_chemical_formula_sum   'Zn2 Mo1 P1'
_cell_volume   60.1
_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
  Zn  Zn0  1  0.22  0.5  0.05  1.0
  Zn  Zn1  1  0.22  0.5  0.95  1.0
  Mo  Mo2  1  0.43  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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