data_Zn2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   133.28
_cell_angle_beta   133.28
_cell_angle_gamma   68.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuP
_chemical_formula_sum   'Zn2 Cu1 P1'
_cell_volume   57.19
_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  0.9  0.0  0.98  1.0
  Zn  Zn3  1  0.0  0.0  0.96  1.0
  Cu  Cu0  1  0.0  0.9  0.98  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Zn2CuP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   124.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2CuP
_chemical_formula_sum   'Zn4 Cu2 P2'
_cell_volume   114.38
_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
  Zn  Zn0  2  0.0  0.0  0.92  1.0
  Zn  Zn1  2  0.01  0.0  0.04  1.0
  Cu  Cu2  2  0.4  0.5  0.92  1.0
  P  P3  2  0.49  0.5  0.0  1.0

Zn Zn Cu P
Zn Zn Cu P 0 3 + o + 1 3 o o + 2 3 o + + 