data_ZrTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   128.7
_cell_angle_beta   128.7
_cell_angle_gamma   75.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCu2
_chemical_formula_sum   'Zr1 Ti1 Cu2'
_cell_volume   64.53
_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  0.78  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.07  0.89  1.0
  Cu  Cu1  1  0.07  0.0  0.89  1.0

data_ZrTiCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   127.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiCu2
_chemical_formula_sum   'Zr2 Ti2 Cu4'
_cell_volume   129.05
_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  0.22  0.0  0.22  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  4  0.15  0.03  0.18  1.0

Zr Ti Cu Cu
Zr Ti Cu Cu 0 2 o o o 0 3 o o o 1 2 o o - 1 3 o o - 2 3 o o o 