data_CaScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   149.72
_cell_angle_beta   144.97
_cell_angle_gamma   46.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScGe
_chemical_formula_sum   'Ca1 Sc1 Ge1'
_cell_volume   75.52
_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  0.22  1.0
  Sc  Sc2  1  0.0  0.0  0.41  1.0
  Ge  Ge1  1  0.0  0.0  0.1  1.0

data_CaScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.85
_cell_length_c   6.4
_cell_angle_alpha   107.51
_cell_angle_beta   105.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScGe
_chemical_formula_sum   'Ca1 Sc1 Ge1'
_cell_volume   75.52
_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  0.78  0.78  0.78  1.0
  Sc  Sc1  1  0.59  0.59  0.59  1.0
  Ge  Ge2  1  0.9  0.9  0.9  1.0

Ca Sc Ge