data_CaMn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   17.68
_cell_angle_beta   17.68
_cell_angle_gamma   17.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Re
_chemical_formula_sum   'Ca1 Mn2 Re1'
_cell_volume   60.82
_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  Mn1  1  0.0  0.0  0.43  1.0
  Mn  Mn2  1  0.0  0.0  0.46  1.0
  Re  Re3  1  0.0  0.0  0.44  1.0

data_CaMn2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   2.8
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn2Re
_chemical_formula_sum   'Ca2 Mn4 Re2'
_cell_volume   121.64
_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
  Mn  Mn1  2  -0.0  0.0  0.54  1.0
  Mn  Mn2  2  -0.0  0.0  0.57  1.0
  Re  Re3  2  -0.0  0.0  0.56  1.0

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