data_Ca2MgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgGe
_chemical_formula_sum   'Ca2 Mg1 Ge1'
_cell_volume   114.45
_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  0.51  0.0  0.37  1.0
  Ca  Ca1  1  0.0  0.0  0.12  1.0
  Mg  Mg3  1  0.0  0.0  0.75  1.0
  Ge  Ge2  1  0.51  0.0  0.18  1.0

data_Ca2MgGe
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ca2MgGe
_chemical_formula_sum   'Ca2 Mg1 Ge1'
_cell_volume   114.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.12  1.0
  Ca  Ca1  1  0.5  0.0  0.37  1.0
  Mg  Mg2  1  0.0  0.0  0.75  1.0
  Ge  Ge3  1  0.5  0.0  0.18  1.0

Ca Ca Mg Ge