data_ZrVCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   9.24
_cell_angle_alpha   17.31
_cell_angle_beta   17.31
_cell_angle_gamma   17.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCu2
_chemical_formula_sum   'Zr1 V1 Cu2'
_cell_volume   60.94
_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  0.0  0.0  0.89  1.0
  V  V2  1  0.0  0.0  0.41  1.0
  Cu  Cu0  1  0.0  0.0  0.23  1.0
  Cu  Cu1  1  0.0  0.0  0.42  1.0

data_ZrVCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   2.78
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrVCu2
_chemical_formula_sum   'Zr2 V2 Cu4'
_cell_volume   121.87
_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  0.0  0.0  0.11  1.0
  V  V1  2  0.0  0.0  0.59  1.0
  Cu  Cu2  2  0.0  0.0  0.58  1.0
  Cu  Cu3  2  0.0  0.0  0.77  1.0

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