data_ZrCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.13
_cell_angle_alpha   110.42
_cell_angle_beta   110.42
_cell_angle_gamma   54.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr1 Cu2 As1'
_cell_volume   62.89
_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  0.0  0.31  1.0
  Cu  Cu1  1  1.0  0.0  0.02  1.0
  Cu  Cu2  1  0.92  0.0  0.84  1.0
  As  As0  1  0.27  0.0  0.92  1.0

data_ZrCu2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.05
_cell_length_c   5.13
_cell_angle_alpha   110.42
_cell_angle_beta   90.0
_cell_angle_gamma   117.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2As
_chemical_formula_sum   'Zr1 Cu2 As1'
_cell_volume   62.89
_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  0.4  0.69  1.0
  Cu  Cu1  1  0.0  0.0  0.98  1.0
  Cu  Cu2  1  0.0  0.08  0.16  1.0
  As  As3  1  0.0  0.73  0.08  1.0

Zr Cu Cu As