data_CaMg2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Si
_chemical_formula_sum   'Ca1 Mg2 Si1'
_cell_volume   96.31
_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  0.09  0.0  0.0  1.0
  Mg  Mg1  1  0.54  0.74  0.73  1.0
  Mg  Mg2  1  0.54  0.26  0.73  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaMg2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   111.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Si
_chemical_formula_sum   'Ca1 Mg2 Si1'
_cell_volume   96.31
_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  0.09  0.0  1.0
  Mg  Mg1  1  0.73  0.54  0.26  1.0
  Mg  Mg2  1  0.73  0.54  0.74  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca Mg Mg Si