data_LaZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76
_cell_length_b   9.76
_cell_length_c   9.76
_cell_angle_alpha   19.88
_cell_angle_beta   19.88
_cell_angle_gamma   19.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cu
_chemical_formula_sum   'La1 Zr2 Cu1'
_cell_volume   94.02
_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
  La  La1  1  0.0  0.0  0.35  1.0
  Zr  Zr2  1  0.0  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.0  0.11  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_LaZr2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   3.37
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Cu
_chemical_formula_sum   'La2 Zr4 Cu2'
_cell_volume   188.03
_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
  La  La0  2  0.0  0.0  0.65  1.0
  Zr  Zr1  2  0.0  0.0  0.42  1.0
  Zr  Zr2  2  0.0  0.0  0.89  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

La Zr Zr Cu