data_CaMnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.98
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnFe2
_chemical_formula_sum   'Ca1 Mn1 Fe2'
_cell_volume   64.98
_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
  Mn  Mn3  1  0.92  0.99  0.0  1.0
  Fe  Fe1  1  0.92  0.0  0.12  1.0
  Fe  Fe2  1  0.0  0.99  0.12  1.0

data_CaMnFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.85
_cell_length_b   3.98
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaMnFe2
_chemical_formula_sum   'Ca1 Mn1 Fe2'
_cell_volume   64.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn1  1  0.92  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.12  1.0
  Fe  Fe3  1  0.92  0.0  0.12  1.0

Ca Mn Fe Fe
Ca Mn Fe Fe 0 1 - - o 2 3 + - o 