data_La2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   7.08
_cell_angle_alpha   103.77
_cell_angle_beta   103.77
_cell_angle_gamma   48.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2GaCu
_chemical_formula_sum   'La2 Ga1 Cu1'
_cell_volume   116.08
_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  La2  1  0.8  0.0  0.2  1.0
  La  La3  1  0.01  0.0  0.63  1.0
  Ga  Ga1  1  0.41  0.0  0.41  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_La2GaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.76
_cell_length_c   7.08
_cell_angle_alpha   103.77
_cell_angle_beta   90.0
_cell_angle_gamma   114.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2GaCu
_chemical_formula_sum   'La2 Ga1 Cu1'
_cell_volume   116.08
_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  La0  1  0.0  0.2  0.8  1.0
  La  La1  1  0.0  0.99  0.37  1.0
  Ga  Ga2  1  0.0  0.59  0.59  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

La La Ga Cu
La La Ga Cu 0 3 + o o 0 1 + o o 0 2 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 3 o o + 2 3 o o o 