data_CaGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   29.55
_cell_angle_beta   29.55
_cell_angle_gamma   29.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2As
_chemical_formula_sum   'Ca1 Ga2 As1'
_cell_volume   97.3
_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  0.76  1.0
  Ga  Ga2  1  0.0  0.0  0.69  1.0
  Ga  Ga3  1  0.0  0.0  0.24  1.0
  As  As0  1  0.0  0.0  0.31  1.0

data_CaGa2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   3.91
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGa2As
_chemical_formula_sum   'Ca2 Ga4 As2'
_cell_volume   194.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.24  1.0
  Ga  Ga1  2  0.0  0.0  0.31  1.0
  Ga  Ga2  2  0.0  0.0  0.76  1.0
  As  As3  2  0.0  0.0  0.69  1.0

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