data_CaGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGeSe2
_chemical_formula_sum   'Ca1 Ge1 Se2'
_cell_volume   90.25
_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
  Ge  Ge1  1  0.5  0.0  0.0  1.0
  Se  Se2  1  0.75  0.23  0.82  1.0
  Se  Se3  1  0.75  0.77  0.82  1.0

data_CaGeSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.64
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaGeSe2
_chemical_formula_sum   'Ca1 Ge1 Se2'
_cell_volume   90.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ge  Ge1  1  0.0  0.0  0.5  1.0
  Se  Se2  2  0.82  0.23  0.75  1.0

Ca Ge Se Se
Ca Ge Se Se 0 3 - - - 0 2 - o - 1 3 o - - 1 2 o o - 