data_CaMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   18.69
_cell_angle_beta   18.69
_cell_angle_gamma   18.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Fe
_chemical_formula_sum   'Ca1 Mg2 Fe1'
_cell_volume   85.62
_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  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.28  1.0
  Mg  Mg3  1  0.0  0.0  0.74  1.0
  Fe  Fe1  1  0.0  0.0  0.51  1.0

data_CaMg2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMg2Fe
_chemical_formula_sum   'Ca2 Mg4 Fe2'
_cell_volume   171.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.26  1.0
  Mg  Mg2  2  0.0  0.0  0.72  1.0
  Fe  Fe3  2  0.0  0.0  0.49  1.0

Ca Mg Mg Fe