data_Ca2ZnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.76
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnP
_chemical_formula_sum   'Ca2 Zn1 P1'
_cell_volume   92.25
_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
  Ca  Ca0  1  0.75  0.88  0.31  1.0
  Ca  Ca1  1  0.75  0.88  0.54  1.0
  Zn  Zn3  1  0.96  0.0  0.42  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ca2ZnP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.76
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnP
_chemical_formula_sum   'Ca2 Zn1 P1'
_cell_volume   92.25
_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
  Ca  Ca0  1  0.75  0.88  0.54  1.0
  Ca  Ca1  1  0.75  0.88  0.31  1.0
  Zn  Zn2  1  0.96  0.0  0.42  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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