data_CaMg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   5.2
_cell_angle_alpha   114.86
_cell_angle_beta   114.86
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Be
_chemical_formula_sum   'Ca1 Mg2 Be1'
_cell_volume   89.02
_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  Ca1  1  0.68  0.0  0.34  1.0
  Mg  Mg2  1  0.72  0.0  0.95  1.0
  Mg  Mg3  1  0.64  0.0  0.73  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_CaMg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.2
_cell_length_c   6.04
_cell_angle_alpha   114.86
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Be
_chemical_formula_sum   'Ca1 Mg2 Be1'
_cell_volume   89.02
_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  0.34  0.68  1.0
  Mg  Mg1  1  0.0  0.73  0.64  1.0
  Mg  Mg2  1  0.0  0.95  0.72  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ca Mg Mg Be
Ca Mg Mg Be 0 2 o o o 0 1 o o - 1 2 o o o 1 3 + o + 