data_CaMnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.28
_cell_angle_alpha   112.2
_cell_angle_beta   112.2
_cell_angle_gamma   54.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCu2
_chemical_formula_sum   'Ca1 Mn1 Cu2'
_cell_volume   72.21
_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  Mn3  1  0.71  0.0  0.39  1.0
  Cu  Cu1  1  0.24  0.0  0.91  1.0
  Cu  Cu2  1  0.19  0.0  0.87  1.0

data_CaMnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.31
_cell_length_c   5.28
_cell_angle_alpha   112.2
_cell_angle_beta   90.0
_cell_angle_gamma   117.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCu2
_chemical_formula_sum   'Ca1 Mn1 Cu2'
_cell_volume   72.21
_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  0.29  0.61  1.0
  Cu  Cu2  1  0.0  0.76  0.09  1.0
  Cu  Cu3  1  0.0  0.81  0.13  1.0

Ca Mn Cu Cu