data_Ca2ZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnAs
_chemical_formula_sum   'Ca2 Zn1 As1'
_cell_volume   97.62
_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  Ca1  1  0.87  0.87  0.07  1.0
  Ca  Ca2  1  0.87  0.87  0.87  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.47  1.0

data_Ca2ZnAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZnAs
_chemical_formula_sum   'Ca4 Zn2 As2'
_cell_volume   195.24
_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
  Ca  Ca0  2  0.37  0.5  0.07  1.0
  Ca  Ca1  2  0.37  0.5  0.87  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.47  1.0

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