data_ZrCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   2.85
_cell_angle_alpha   103.74
_cell_angle_beta   103.74
_cell_angle_gamma   122.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr1 Cu2 As1'
_cell_volume   66.5
_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  0.7  0.0  0.0  1.0
  Cu  Cu1  1  0.64  0.52  0.24  1.0
  Cu  Cu2  1  0.64  0.48  0.24  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrCu2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.7
_cell_length_c   5.66
_cell_angle_alpha   113.97
_cell_angle_beta   103.74
_cell_angle_gamma   92.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr1 Cu2 As1'
_cell_volume   66.5
_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  Zr0  1  0.0  0.0  0.7  1.0
  Cu  Cu1  1  0.72  0.48  0.13  1.0
  Cu  Cu2  1  0.75  0.52  0.16  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Cu Cu As