data_CaGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   143.61
_cell_angle_beta   134.34
_cell_angle_gamma   59.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2As
_chemical_formula_sum   'Ca1 Ga2 As1'
_cell_volume   86.83
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.29  0.26  1.0
  Ga  Ga3  1  0.85  0.0  0.86  1.0
  As  As0  1  0.0  0.0  0.13  1.0

data_CaGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.59
_cell_length_c   5.91
_cell_angle_alpha   112.83
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2As
_chemical_formula_sum   'Ca1 Ga2 As1'
_cell_volume   86.83
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.86  0.02  1.0
  Ga  Ga2  1  0.71  0.97  0.97  1.0
  As  As3  1  0.0  0.13  0.13  1.0

Ca Ga Ga As
Ca Ga Ga As 0 2 - o - 0 3 o o o 0 1 o o o 1 2 - o - 1 3 o o o 