data_GaCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   100.71
_cell_angle_beta   100.71
_cell_angle_gamma   34.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuRe2
_chemical_formula_sum   'Ga1 Cu1 Re2'
_cell_volume   57.45
_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
  Ga  Ga1  1  0.03  0.0  0.31  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.53  0.0  0.14  1.0
  Re  Re3  1  0.53  0.0  0.47  1.0

data_GaCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   100.71
_cell_angle_beta   90.0
_cell_angle_gamma   107.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuRe2
_chemical_formula_sum   'Ga1 Cu1 Re2'
_cell_volume   57.45
_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
  Ga  Ga0  1  0.0  0.97  0.69  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.47  0.53  1.0
  Re  Re3  1  0.0  0.47  0.86  1.0

Ga Cu Re Re
Ga Cu Re Re 0 1 o o o 2 3 o o o 