data_CaMn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   132.0
_cell_angle_beta   132.0
_cell_angle_gamma   70.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Os
_chemical_formula_sum   'Ca1 Mn2 Os1'
_cell_volume   70.53
_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  0.06  0.0  0.07  1.0
  Mn  Mn2  1  0.0  0.0  0.15  1.0
  Os  Os3  1  0.0  0.06  0.07  1.0

data_CaMn2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.07
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Os
_chemical_formula_sum   'Ca1 Mn2 Os1'
_cell_volume   70.53
_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  0.85  0.0  0.85  1.0
  Mn  Mn2  1  0.93  0.0  0.99  1.0
  Os  Os3  1  0.99  0.06  0.99  1.0

Ca Mn Mn Os
Ca Mn Mn Os 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 