data_Mn3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   131.97
_cell_angle_beta   131.97
_cell_angle_gamma   70.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr
_chemical_formula_sum   'Mn3 Cr1'
_cell_volume   43.46
_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  Mn1  1  0.0  0.0  0.53  1.0
  Mn  Mn2  1  0.0  0.76  0.76  1.0
  Mn  Mn3  1  0.76  0.0  0.76  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Mn3Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   125.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3Cr
_chemical_formula_sum   'Mn6 Cr2'
_cell_volume   86.91
_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
  Mn  Mn0  4  0.12  0.12  0.01  1.0
  Mn  Mn1  2  0.0  0.0  0.53  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0

Mn Mn Mn Cr
Mn Mn Mn Cr 0 2 - o o 0 1 o - o 0 3 o o o 0 3 o o + 1 3 o + + 2 3 + o + 