data_MgZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   145.66
_cell_angle_beta   132.72
_cell_angle_gamma   59.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnP2
_chemical_formula_sum   'Mg1 Zn1 P2'
_cell_volume   66.24
_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
  Mg  Mg0  1  0.0  0.0  0.23  1.0
  Zn  Zn3  1  0.61  0.0  0.45  1.0
  P  P1  1  0.61  0.0  0.39  1.0
  P  P2  1  0.0  0.0  0.09  1.0

data_MgZnP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.37
_cell_length_c   5.44
_cell_angle_alpha   113.64
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnP2
_chemical_formula_sum   'Mg1 Zn1 P2'
_cell_volume   66.24
_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
  Mg  Mg0  1  0.0  0.23  0.23  1.0
  Zn  Zn1  1  0.0  0.45  0.84  1.0
  P  P2  1  0.0  0.09  0.09  1.0
  P  P3  1  0.0  0.39  0.79  1.0

Mg Zn P P
Mg Zn P P 0 3 o o o 1 2 o o o 