data_CaMnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   144.13
_cell_angle_beta   144.13
_cell_angle_gamma   51.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnBi
_chemical_formula_sum   'Ca1 Mn1 Bi1'
_cell_volume   80.82
_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  Ca1  1  0.0  0.0  0.45  1.0
  Mn  Mn2  1  0.0  0.0  0.01  1.0
  Bi  Bi0  1  0.0  0.0  0.81  1.0

data_CaMnBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   115.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnBi
_chemical_formula_sum   'Ca2 Mn2 Bi2'
_cell_volume   161.65
_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  0.55  1.0
  Mn  Mn1  2  0.0  0.0  0.99  1.0
  Bi  Bi2  2  0.0  0.0  0.19  1.0

Ca Mn Bi
Ca Mn Bi 0 2 o o o 1 2 o o - 