data_CrGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   141.57
_cell_angle_beta   128.83
_cell_angle_gamma   65.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2As
_chemical_formula_sum   'Cr1 Ga2 As1'
_cell_volume   60.97
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.17  0.18  1.0
  Ga  Ga3  1  0.66  0.0  0.05  1.0
  As  As0  1  0.0  0.0  0.23  1.0

data_CrGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.35
_cell_length_c   5.04
_cell_angle_alpha   115.58
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2As
_chemical_formula_sum   'Cr1 Ga2 As1'
_cell_volume   60.97
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.61  0.95  0.61  1.0
  Ga  Ga2  1  0.82  1.0  1.0  1.0
  As  As3  1  0.77  0.77  0.77  1.0

Cr Ga Ga As