data_ZrCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr1 Cu2 As1'
_cell_volume   64.04
_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
  Zr  Zr3  1  0.6  0.6  0.08  1.0
  Cu  Cu1  1  0.6  0.6  0.09  1.0
  Cu  Cu2  1  0.0  0.0  0.27  1.0
  As  As0  1  0.0  0.0  0.89  1.0

data_ZrCu2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr2 Cu4 As2'
_cell_volume   128.08
_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
  Zr  Zr0  2  0.1  0.5  0.08  1.0
  Cu  Cu1  2  0.0  0.0  0.27  1.0
  Cu  Cu2  2  0.1  0.5  0.09  1.0
  As  As3  2  0.0  0.0  0.89  1.0

Zr Cu Cu As
Zr Cu Cu As 0 1 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 3 + + - 0 3 + o - 0 3 o + - 1 2 + + o 1 2 + o o 1 2 o + o 1 3 + + - 1 3 + o - 1 3 o + - 2 3 o o - 