data_CaGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   140.21
_cell_angle_beta   140.21
_cell_angle_gamma   57.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGeSe
_chemical_formula_sum   'Ca1 Ge1 Se1'
_cell_volume   79.66
_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  0.01  1.0
  Ge  Ge1  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0

data_CaGeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   118.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGeSe
_chemical_formula_sum   'Ca2 Ge2 Se2'
_cell_volume   159.33
_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  0.01  0.0  0.01  1.0
  Ge  Ge1  2  0.49  0.0  0.49  1.0
  Se  Se2  2  0.38  0.5  0.88  1.0

Ca Ge Se