data_CaMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.35
_cell_angle_alpha   108.48
_cell_angle_beta   108.48
_cell_angle_gamma   32.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Fe
_chemical_formula_sum   'Ca1 Mg2 Fe1'
_cell_volume   87.95
_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  0.4  0.0  0.24  1.0
  Mg  Mg2  1  0.61  0.0  0.01  1.0
  Mg  Mg3  1  0.5  0.0  0.97  1.0
  Fe  Fe1  1  0.48  0.0  0.4  1.0

data_CaMg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.35
_cell_length_c   5.69
_cell_angle_alpha   108.48
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Fe
_chemical_formula_sum   'Ca1 Mg2 Fe1'
_cell_volume   87.95
_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  0.24  0.4  1.0
  Mg  Mg1  1  0.0  0.01  0.61  1.0
  Mg  Mg2  1  0.0  0.97  0.5  1.0
  Fe  Fe3  1  0.0  0.4  0.48  1.0

Ca Mg Mg Fe
Ca Mg Mg Fe 0 3 o o o 1 2 o o - 