data_Ca2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   4.79
_cell_angle_alpha   98.47
_cell_angle_beta   98.47
_cell_angle_gamma   36.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeSe
_chemical_formula_sum   'Ca2 Ge1 Se1'
_cell_volume   102.58
_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  0.36  0.0  0.11  1.0
  Ca  Ca1  1  0.31  0.0  0.78  1.0
  Ge  Ge2  1  0.28  0.0  0.68  1.0
  Se  Se3  1  0.41  0.0  0.26  1.0

data_Ca2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.79
_cell_length_c   6.04
_cell_angle_alpha   98.47
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeSe
_chemical_formula_sum   'Ca2 Ge1 Se1'
_cell_volume   102.58
_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  0.11  0.36  1.0
  Ca  Ca1  1  0.0  0.78  0.31  1.0
  Ge  Ge2  1  0.0  0.68  0.28  1.0
  Se  Se3  1  0.0  0.26  0.41  1.0

Ca Ca Ge Se