data_Ca2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   4.04
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeAs
_chemical_formula_sum   'Ca2 Ge1 As1'
_cell_volume   95.94
_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  0.71  0.02  0.19  1.0
  Ca  Ca2  1  0.71  0.02  0.77  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.48  1.0

data_Ca2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.04
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeAs
_chemical_formula_sum   'Ca2 Ge1 As1'
_cell_volume   95.94
_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  0.71  0.02  0.19  1.0
  Ca  Ca1  1  0.71  0.02  0.77  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.48  1.0

Ca Ca Ge As
Ca Ca Ge As 0 2 + o o 0 3 + o o 1 3 + o o 1 2 + o + 