data_CaMnCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.7
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   101.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCr2
_chemical_formula_sum   'Ca1 Mn1 Cr2'
_cell_volume   65.06
_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  0.49  0.0  0.66  1.0
  Mn  Mn3  1  0.12  0.85  0.53  1.0
  Cr  Cr1  1  0.06  0.85  0.6  1.0
  Cr  Cr2  1  0.09  0.0  0.59  1.0

data_CaMnCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.7
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   101.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCr2
_chemical_formula_sum   'Ca1 Mn1 Cr2'
_cell_volume   65.06
_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  0.49  0.0  0.66  1.0
  Mn  Mn1  1  0.12  0.85  0.53  1.0
  Cr  Cr2  1  0.06  0.85  0.6  1.0
  Cr  Cr3  1  0.09  0.0  0.59  1.0

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