data_Zn2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.97
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   96.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuAs
_chemical_formula_sum   'Zn2 Cu1 As1'
_cell_volume   63.62
_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
  Zn  Zn2  1  0.65  0.48  0.08  1.0
  Zn  Zn3  1  0.7  0.48  0.41  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.18  0.0  0.25  1.0

data_Zn2CuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.52
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuAs
_chemical_formula_sum   'Zn2 Cu1 As1'
_cell_volume   63.62
_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
  Zn  Zn0  1  0.3  0.59  0.52  1.0
  Zn  Zn1  1  0.35  0.92  0.52  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.82  0.75  0.0  1.0

Zn Zn Cu As
Zn Zn Cu As 0 1 o o o 2 3 o o o 