data_CaGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaAs2
_chemical_formula_sum   'Ca1 Ga1 As2'
_cell_volume   84.43
_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  Ca2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.38  1.0
  As  As0  1  0.0  0.19  0.19  1.0
  As  As1  1  0.19  0.0  0.19  1.0

data_CaGaAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGaAs2
_chemical_formula_sum   'Ca2 Ga2 As4'
_cell_volume   168.85
_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  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.38  1.0
  As  As2  4  0.4  0.4  1.0  1.0

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