data_GaCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   137.77
_cell_angle_beta   136.87
_cell_angle_gamma   61.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Se
_chemical_formula_sum   'Ga1 Cu2 Se1'
_cell_volume   62.36
_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  Ga2  1  0.0  0.0  0.46  1.0
  Cu  Cu0  1  0.0  0.0  0.84  1.0
  Cu  Cu1  1  0.86  0.0  0.12  1.0
  Se  Se3  1  0.0  0.9  0.27  1.0

data_GaCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.79
_cell_length_c   5.16
_cell_angle_alpha   111.57
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Se
_chemical_formula_sum   'Ga1 Cu2 Se1'
_cell_volume   62.36
_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  0.46  0.46  1.0
  Cu  Cu1  1  0.0  0.12  0.26  1.0
  Cu  Cu2  1  0.0  0.84  0.84  1.0
  Se  Se3  1  0.1  0.38  0.38  1.0

Ga Cu Cu Se