data_MnFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   144.72
_cell_angle_beta   131.54
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2As
_chemical_formula_sum   'Mn1 Fe2 As1'
_cell_volume   47.32
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.45  0.0  0.09  1.0
  Fe  Fe2  1  0.0  0.97  0.04  1.0
  As  As0  1  0.0  0.0  0.13  1.0

data_MnFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.94
_cell_length_c   4.8
_cell_angle_alpha   114.23
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2As
_chemical_formula_sum   'Mn1 Fe2 As1'
_cell_volume   47.32
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.37  0.91  0.37  1.0
  Fe  Fe2  1  0.96  0.93  0.93  1.0
  As  As3  1  0.87  0.87  0.87  1.0

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