data_GaReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.03
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaReAs2
_chemical_formula_sum   'Ga1 Re1 As2'
_cell_volume   75.27
_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  0.31  1.0
  Re  Re3  1  0.64  0.01  0.99  1.0
  As  As0  1  0.64  0.0  0.23  1.0
  As  As1  1  0.0  0.01  0.99  1.0

data_GaReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.03
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaReAs2
_chemical_formula_sum   'Ga1 Re1 As2'
_cell_volume   75.27
_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  0.0  0.31  1.0
  Re  Re1  1  0.64  0.01  0.99  1.0
  As  As2  1  0.0  0.01  0.99  1.0
  As  As3  1  0.64  0.0  0.23  1.0

Ga Re As As
Ga Re As As 0 2 - o o 1 2 o o + 1 3 + o o 