data_GaCuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuP
_chemical_formula_sum   'Ga2 Cu2 P2'
_cell_volume   91.84
_cell_formula_units_Z   2
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  Ga2  1  0.68  0.56  0.47  1.0
  Ga  Ga3  1  0.68  0.44  0.41  1.0
  Cu  Cu0  1  0.68  0.09  0.41  1.0
  Cu  Cu1  1  0.68  0.91  0.47  1.0
  P  P4  1  0.0  0.0  0.94  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_GaCuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.94
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuP
_chemical_formula_sum   'Ga2 Cu2 P2'
_cell_volume   91.84
_cell_formula_units_Z   2
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  0.44  0.12  0.47  1.0
  Ga  Ga1  1  0.56  0.25  0.41  1.0
  Cu  Cu2  1  0.09  0.77  0.47  1.0
  Cu  Cu3  1  0.91  0.59  0.41  1.0
  P  P4  1  0.0  0.0  0.0  1.0
  P  P5  1  0.0  0.0  0.94  1.0

Ga Ga Cu Cu P P
Ga Ga Cu Cu P P 0 1 o o o 2 3 o - o 4 5 o o + 