data_CaMn2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   3.05
_cell_angle_alpha   102.73
_cell_angle_beta   102.73
_cell_angle_gamma   115.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2In
_chemical_formula_sum   'Ca1 Mn2 In1'
_cell_volume   83.97
_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  Mn2  1  0.91  0.55  0.39  1.0
  Mn  Mn3  1  0.91  0.45  0.39  1.0
  In  In1  1  0.08  0.0  0.0  1.0

data_CaMn2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.64
_cell_length_c   5.79
_cell_angle_alpha   117.62
_cell_angle_beta   102.73
_cell_angle_gamma   95.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2In
_chemical_formula_sum   'Ca1 Mn2 In1'
_cell_volume   83.97
_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  0.84  0.45  0.36  1.0
  Mn  Mn2  1  0.94  0.55  0.46  1.0
  In  In3  1  0.0  0.0  0.08  1.0

Ca Mn Mn In
Ca Mn Mn In 0 3 o o o 1 2 o o o 